3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile

C15H11BrFNO — CID 115481111

IUPAC3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)Cc2cccc(F)c2Br)c1
InChIInChI=1S/C15H11BrFNO/c16-15-12(5-2-6-13(15)17)8-14(19)11-4-1-3-10(7-11)9-18/h1-7,14,19H,8H2
InChIKeyNXYCYBWGOBDTLW-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.74
Rot. Bonds3

About 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile

3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481111) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481111
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)Cc2cccc(F)c2Br)c1
InChIInChI=1S/C15H11BrFNO/c16-15-12(5-2-6-13(15)17)8-14(19)11-4-1-3-10(7-11)9-18/h1-7,14,19H,8H2
InChIKeyNXYCYBWGOBDTLW-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
CID 115481188
2-(2-bromo-3-fluorophenyl)-1-pyrimidin-5-ylethanol
CID 102924092
4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481026
4-[2-(2-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115480843
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanol
CID 114885692
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-(2-bromo-3-fluorophenyl)-1-phenylpropane-1,2-diol
CID 103459440
3-[2-(furan-2-yl)-1-hydroxyethyl]benzonitrile
CID 83173061
2-(2-bromo-3-fluorophenyl)-1-(2-fluoro-4-methylphenyl)ethanol
CID 115826420

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile (CID 115481111) is 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile is N#Cc1cccc(C(O)Cc2cccc(F)c2Br)c1.
What is the InChIKey of 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is NXYCYBWGOBDTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c16-15-12(5-2-6-13(15)17)8-14(19)11-4-1-3-10(7-11)9-18/h1-7,14,19H,8H2.
What are the key properties of 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile?
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 320.16 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).