N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2,2-difluoroacetamide

• ChemBase ID: 96046
• Molecular Formular: C10H4ClF8NO
• Molecular Mass: 341.5850856
• Monoisotopic Mass: 340.98536719
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(F)(F)Cl
• Canonical SMILES: O=C(C(Cl)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4ClF8NO/c11-8(12,13)7(21)20-6-2-4(9(14,15)16)1-5(3-6)10(17,18)19/h1-3H,(H,20,21)
• InChIKey: IOMAUYSKSRIARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2,2-difluoroacetamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2,2-difluoroacetamide
• Synonyms: N1-[3,5-di(trifluoromethyl)phenyl]-2-chloro-2,2-difluoroacetamide

Database IDs

• MDL Number: MFCD00113261
• PubChem SID: 162082695
• PubChem CID: 2780888

CALCULATED PROPERTIES

• Acid pKa: 10.925874
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.305667
• LogD (pH = 7.4): 4.3055453
• Log P: 4.3056684
• Molar Refractivity: 58.7134 cm^3
• Polarizability: 20.148336 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true