3-[2-(4-bromophenyl)ethyl]benzonitrile

C15H12BrN — CID 71384938

IUPAC3-[2-(4-bromophenyl)ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrN/c16-15-8-6-12(7-9-15)4-5-13-2-1-3-14(10-13)11-17/h1-3,6-10H,4-5H2
InChIKeyHDJKTLVNRKFOAD-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.11
Rot. Bonds3

About 3-[2-(4-bromophenyl)ethyl]benzonitrile

3-[2-(4-bromophenyl)ethyl]benzonitrile (PubChem CID 71384938) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethyl]benzonitrile
PubChem CID71384938
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name3-[2-(4-bromophenyl)ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrN/c16-15-8-6-12(7-9-15)4-5-13-2-1-3-14(10-13)11-17/h1-3,6-10H,4-5H2
InChIKeyHDJKTLVNRKFOAD-UHFFFAOYSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[2-(4-bromophenyl)ethyl]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-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-but-3-ynylbenzonitrile
CID 54192305
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethyl]benzonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)ethyl]benzonitrile (CID 71384938) is 3-[2-(4-bromophenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)ethyl]benzonitrile is N#Cc1cccc(CCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethyl]benzonitrile?
The InChIKey is HDJKTLVNRKFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN/c16-15-8-6-12(7-9-15)4-5-13-2-1-3-14(10-13)11-17/h1-3,6-10H,4-5H2.
What are the key properties of 3-[2-(4-bromophenyl)ethyl]benzonitrile?
3-[2-(4-bromophenyl)ethyl]benzonitrile has a molecular weight of 286.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethyl]benzonitrile is sourced from PubChem (CID 71384938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).