3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile

C16H11F2N — CID 135005038

IUPAC3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile
SMILESN#Cc1cccc(CC(=C(F)F)c2ccccc2)c1
InChIInChI=1S/C16H11F2N/c17-16(18)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-19/h1-9H,10H2
InChIKeyQVECUFOMSDMMHR-UHFFFAOYSA-N
MW255.27 g/mol
LogP4.41
Rot. Bonds3

About 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile

3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile (PubChem CID 135005038) has the molecular formula C16H11F2N and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile.

Molecular Properties

Compound Name3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile
PubChem CID135005038
Molecular FormulaC16H11F2N
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile
SMILESN#Cc1cccc(CC(=C(F)F)c2ccccc2)c1
InChIInChI=1S/C16H11F2N/c17-16(18)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-19/h1-9H,10H2
InChIKeyQVECUFOMSDMMHR-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile?
The IUPAC name of 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile (CID 135005038) is 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile.
What is the SMILES notation for 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile?
The canonical SMILES for 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile is N#Cc1cccc(CC(=C(F)F)c2ccccc2)c1.
What is the InChIKey of 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile?
The InChIKey is QVECUFOMSDMMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N/c17-16(18)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-19/h1-9H,10H2.
What are the key properties of 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile?
3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile has a molecular weight of 255.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-2-phenylprop-2-enyl)benzonitrile is sourced from PubChem (CID 135005038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).