2-chloro-N-(2-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 95737
• Molecular Formular: C12H6ClF4N3O
• Molecular Mass: 319.6421528
• Monoisotopic Mass: 319.01355239
• SMILES: n1c(c(cnc1Cl)C(=O)Nc1ccccc1F)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C12H6ClF4N3O/c13-11-18-5-6(9(20-11)12(15,16)17)10(21)19-8-4-2-1-3-7(8)14/h1-5H,(H,19,21)
• InChIKey: NZOYRONLNGXTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: N5-(2-fluorophenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD00816499
• PubChem SID: 162082386
• PubChem CID: 2780313

CALCULATED PROPERTIES

• Acid pKa: 8.515344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4561732
• LogD (pH = 7.4): 3.4261425
• Log P: 3.4565713
• Molar Refractivity: 69.5725 cm^3
• Polarizability: 24.353323 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true