N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 95290
• Molecular Formular: C8H3ClF4N2O3
• Molecular Mass: 286.5676328
• Monoisotopic Mass: 285.97683253
• SMILES: [N+](=O)(c1c(cc(c(c1)F)Cl)NC(=O)C(F)(F)F)[O-]
• Canonical SMILES: O=C(C(F)(F)F)Nc1cc(Cl)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H3ClF4N2O3/c9-3-1-5(14-7(16)8(11,12)13)6(15(17)18)2-4(3)10/h1-2H,(H,14,16)
• InChIKey: VVYISDLLOLJBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
• Synonyms: N1-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD00096667
• PubChem SID: 162081940
• PubChem CID: 2779513

CALCULATED PROPERTIES

• Acid pKa: 9.499128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0299742
• LogD (pH = 7.4): 3.0267448
• Log P: 3.0300157
• Molar Refractivity: 54.2771 cm^3
• Polarizability: 18.83049 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true