N-(4-chloro-3-nitrophenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 96333
• Molecular Formular: C14H8ClF3N2O3
• Molecular Mass: 344.6731296
• Monoisotopic Mass: 344.01755447
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)c1ccc(cc1)C(F)(F)F)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H8ClF3N2O3/c15-11-6-5-10(7-12(11)20(22)23)19-13(21)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,21)
• InChIKey: ZTOCVYYENCEVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N1-(4-chloro-3-nitrophenyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD00176415
• PubChem SID: 162082982
• PubChem CID: 2781333

CALCULATED PROPERTIES

• Acid pKa: 9.483965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.486965
• LogD (pH = 7.4): 4.4836216
• Log P: 4.487008
• Molar Refractivity: 79.6947 cm^3
• Polarizability: 28.056713 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true