2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96080
• Molecular Formular: C11H6ClF3N2OS
• Molecular Mass: 306.6913496
• Monoisotopic Mass: 305.98414616
• SMILES: n1c(c(c(cc1c1cccs1)C(F)(F)F)C(=O)N)Cl
• Canonical SMILES: NC(=O)c1c(Cl)nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C11H6ClF3N2OS/c12-9-8(10(16)18)5(11(13,14)15)4-6(17-9)7-2-1-3-19-7/h1-4H,(H2,16,18)
• InChIKey: ZKAHMMFRFHJEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-6-(2-thienyl)-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD00124979
• PubChem SID: 162082729
• PubChem CID: 2780934

CALCULATED PROPERTIES

• Acid pKa: 11.449247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.118508
• LogD (pH = 7.4): 3.1185424
• Log P: 3.1185079
• Molar Refractivity: 66.4734 cm^3
• Polarizability: 25.10546 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant