4-chloro-6-(difluoromethyl)pyrimidine-5-carbonitrile

• ChemBase ID: 804313
• Molecular Formular: C6H2ClF2N3
• Molecular Mass: 189.5499864
• Monoisotopic Mass: 188.9905312
• SMILES: c1(c(ncnc1C(F)F)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)ncnc1C(F)F
• InChI: InChI=1S/C6H2ClF2N3/c7-5-3(1-10)4(6(8)9)11-2-12-5/h2,6H
• InChIKey: NBGSJETXZAAHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(difluoromethyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-(difluoromethyl)pyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-5-CYANO-6-DIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-90-7

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2760977
• Log P: 1.2760977
• Molar Refractivity: 39.0403 cm^3
• Polarizability: 13.969997 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2760977

PROPERTIES

Product Information

• Purity: 98%