4-nitro-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 290811
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: O=C(NCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O3/c10-9(11,12)5-13-8(15)6-1-3-7(4-2-6)14(16)17/h1-4H,5H2,(H,13,15)
• InChIKey: LNOQWKNOCVOCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 4-nitro-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 4-Nitro-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• CAS Number: 365425-94-1
• PubChem SID: 180676342
• PubChem CID: 10966840

CALCULATED PROPERTIES

• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.580261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9426426
• LogD (pH = 7.4): 1.9426423
• Log P: 1.9426426
• Molar Refractivity: 51.8037 cm^3
• Polarizability: 18.412012 Å^3

PROPERTIES

Product Information

• Purity: 95+%