Citadiol HBr, 98%

Name: Citadiol HBr
Brand: Chempure

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CAS Number

103146-26-5

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About this item

IUPAC name	4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
canonical smiles	CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.Br
inchi	InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
inchi key	RVGFHORHCHHPCZ-UHFFFAOYSA-N
molecular formula	C20H24BrFN2O2
synonyms	103146-26-5 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide Citadiol hydrobromide 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide 5G2RC58G1K

Computed Properties

Molecular Weight:	423.3 g/mol
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	7
Exact Mass:	422.10052 g/mol
Monoisotopic Mass:	422.10052 g/mol
Topological Polar Surface Area:	67.5 Å²
Heavy Atom Count:	26
Formal Charge:	0
Complexity:	456
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	2
Compound Is Canonicalized:	Yes

Related Compounds

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

4-(4-Dimethylamino)-1-(4-flurophenyl)-1-hydroxybutyl-3-(hydroxymethyl)benzonitrile

3-[(Acetyloxy)methyl]-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-benzonitrile

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl methanesulfonate

(S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile

(R)-Citadiol

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybut-2-ynyl]-3-(hydroxymethyl)benzonitrile

[(1S)-1-[4-cyano-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butyl]oxidanium

4-[1-(4-Fluorophenyl)-1-hydroxy-4-(methylamino)butyl]-3-(hydroxymethyl)benzonitrile

4-[5-(Dimethylamino)-1-(4-fluorocyclohexa-2,4-dien-1-ylidene)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile

Chloromethyl-[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium

4-[5-(Dimethylamino)-5-(4-fluorophenyl)-5-hydroxypentyl]-3-(hydroxymethyl)benzonitrile

4-(Dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-methylphenyl]butan-1-ol

(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol

3-[(1S,2S)-5-(dimethylamino)-2-(4-fluorophenyl)-1,2-dihydroxypentyl]benzonitrile

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About this item

IUPAC name	4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
canonical smiles	CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.Br
inchi	InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
inchi key	RVGFHORHCHHPCZ-UHFFFAOYSA-N
molecular formula	C20H24BrFN2O2
synonyms	103146-26-5 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide Citadiol hydrobromide 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide 5G2RC58G1K

Computed Properties

Molecular Weight:	423.3 g/mol
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	7
Exact Mass:	422.10052 g/mol
Monoisotopic Mass:	422.10052 g/mol
Topological Polar Surface Area:	67.5 Å²
Heavy Atom Count:	26
Formal Charge:	0
Complexity:	456
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	2
Compound Is Canonicalized:	Yes