N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96593
• Molecular Formular: C14H6ClF5N2O3
• Molecular Mass: 380.654056
• Monoisotopic Mass: 379.99871084
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccc(cc1Cl)C(F)(F)F)F)[O-]
• Canonical SMILES: Clc1cc(ccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H6ClF5N2O3/c15-7-5-6(14(18,19)20)1-3-9(7)21-13(23)11-8(16)2-4-10(12(11)17)22(24)25/h1-5H,(H,21,23)
• InChIKey: LUWVUXDWMBAYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567153
• PubChem SID: 162083242
• PubChem CID: 2781767

CALCULATED PROPERTIES

• Acid pKa: 8.663848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.772129
• LogD (pH = 7.4): 4.750555
• Log P: 4.772412
• Molar Refractivity: 80.1275 cm^3
• Polarizability: 27.831955 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true