4-[1-(4-chlorophenyl)ethyl]benzonitrile

C15H12ClN — CID 77428758

IUPAC4-[1-(4-chlorophenyl)ethyl]benzonitrile
SMILESCC(c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12ClN/c1-11(14-6-8-15(16)9-7-14)13-4-2-12(10-17)3-5-13/h2-9,11H,1H3
InChIKeyGBPPYLKRCQPUDP-UHFFFAOYSA-N
MW241.72 g/mol
LogP4.36
Rot. Bonds2

About 4-[1-(4-chlorophenyl)ethyl]benzonitrile

4-[1-(4-chlorophenyl)ethyl]benzonitrile (PubChem CID 77428758) has the molecular formula C15H12ClN and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethyl]benzonitrile
PubChem CID77428758
Molecular FormulaC15H12ClN
Molecular Weight241.72 g/mol
Exact Mass241.07
IUPAC Name4-[1-(4-chlorophenyl)ethyl]benzonitrile
SMILESCC(c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12ClN/c1-11(14-6-8-15(16)9-7-14)13-4-2-12(10-17)3-5-13/h2-9,11H,1H3
InChIKeyGBPPYLKRCQPUDP-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[1-(4-chlorophenyl)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

4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[(4-chloroanilino)-cyanomethyl]benzonitrile
CID 54886592
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
CID 143144080

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-chlorophenyl)ethyl]benzonitrile (CID 77428758) is 4-[1-(4-chlorophenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethyl]benzonitrile is CC(c1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethyl]benzonitrile?
The InChIKey is GBPPYLKRCQPUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN/c1-11(14-6-8-15(16)9-7-14)13-4-2-12(10-17)3-5-13/h2-9,11H,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)ethyl]benzonitrile?
4-[1-(4-chlorophenyl)ethyl]benzonitrile has a molecular weight of 241.72 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethyl]benzonitrile is sourced from PubChem (CID 77428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).