3-(1,1-difluoro-2-phenylethyl)benzonitrile

C15H11F2N — CID 134955598

IUPAC3-(1,1-difluoro-2-phenylethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)Cc2ccccc2)c1
InChIInChI=1S/C15H11F2N/c16-15(17,10-12-5-2-1-3-6-12)14-8-4-7-13(9-14)11-18/h1-9H,10H2
InChIKeyJWVHXAWEVUFTIS-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.89
Rot. Bonds3

About 3-(1,1-difluoro-2-phenylethyl)benzonitrile

3-(1,1-difluoro-2-phenylethyl)benzonitrile (PubChem CID 134955598) has the molecular formula C15H11F2N and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-phenylethyl)benzonitrile.

Molecular Properties

Compound Name3-(1,1-difluoro-2-phenylethyl)benzonitrile
PubChem CID134955598
Molecular FormulaC15H11F2N
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-(1,1-difluoro-2-phenylethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)Cc2ccccc2)c1
InChIInChI=1S/C15H11F2N/c16-15(17,10-12-5-2-1-3-6-12)14-8-4-7-13(9-14)11-18/h1-9H,10H2
InChIKeyJWVHXAWEVUFTIS-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-phenylethyl)benzonitrile?
The IUPAC name of 3-(1,1-difluoro-2-phenylethyl)benzonitrile (CID 134955598) is 3-(1,1-difluoro-2-phenylethyl)benzonitrile.
What is the SMILES notation for 3-(1,1-difluoro-2-phenylethyl)benzonitrile?
The canonical SMILES for 3-(1,1-difluoro-2-phenylethyl)benzonitrile is N#Cc1cccc(C(F)(F)Cc2ccccc2)c1.
What is the InChIKey of 3-(1,1-difluoro-2-phenylethyl)benzonitrile?
The InChIKey is JWVHXAWEVUFTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N/c16-15(17,10-12-5-2-1-3-6-12)14-8-4-7-13(9-14)11-18/h1-9H,10H2.
What are the key properties of 3-(1,1-difluoro-2-phenylethyl)benzonitrile?
3-(1,1-difluoro-2-phenylethyl)benzonitrile has a molecular weight of 243.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-phenylethyl)benzonitrile is sourced from PubChem (CID 134955598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).