2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile

C12H7F2N3 — CID 116900984

IUPAC2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H7F2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2
InChIKeyXOHUBUZEVJVUMJ-UHFFFAOYSA-N
MW231.20 g/mol
LogP2.49
Rot. Bonds2

About 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile

2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile (PubChem CID 116900984) has the molecular formula C12H7F2N3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
PubChem CID116900984
Molecular FormulaC12H7F2N3
Molecular Weight231.20 g/mol
Exact Mass231.06
IUPAC Name2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H7F2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2
InChIKeyXOHUBUZEVJVUMJ-UHFFFAOYSA-N
XLogP2.49
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile 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 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile (CID 116900984) is 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile is N#CCc1nccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is XOHUBUZEVJVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2.
What are the key properties of 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile?
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 231.20 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116900984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).