4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile

C14H9BrClNO — CID 142416614

IUPAC4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H9BrClNO/c15-13-6-1-9(8-17)7-12(13)14(18)10-2-4-11(16)5-3-10/h1-7,14,18H
InChIKeyUCEXAJZSOGNSOV-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.06
Rot. Bonds2

About 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile

4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile (PubChem CID 142416614) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
PubChem CID142416614
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H9BrClNO/c15-13-6-1-9(8-17)7-12(13)14(18)10-2-4-11(16)5-3-10/h1-7,14,18H
InChIKeyUCEXAJZSOGNSOV-UHFFFAOYSA-N
XLogP4.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 142416644
(2-bromo-4,5-dimethylphenyl)-(4-chlorophenyl)methanol
CID 139494105
4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
CID 58046334
3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
CID 88956457
(2,5-dibromophenyl)-(3,4-dichlorophenyl)methanol
CID 63426086
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
(2-bromo-4-chlorophenyl)-(2,5-dibromophenyl)methanol
CID 114024842
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanol
CID 61099475
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile
CID 156891583
(5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanol
CID 61100029

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile (CID 142416614) is 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile is N#Cc1ccc(Br)c(C(O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile?
The InChIKey is UCEXAJZSOGNSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c15-13-6-1-9(8-17)7-12(13)14(18)10-2-4-11(16)5-3-10/h1-7,14,18H.
What are the key properties of 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile?
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 142416614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).