N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide

• ChemBase ID: 238618
• Molecular Formular: C14H9ClF3NO2
• Molecular Mass: 315.6749696
• Monoisotopic Mass: 315.02739087
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)c2c(O)cccc2)c1)Cl
• Canonical SMILES: O=C(c1ccccc1O)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H9ClF3NO2/c15-11-6-5-8(7-10(11)14(16,17)18)19-13(21)9-3-1-2-4-12(9)20/h1-7,20H,(H,19,21)
• InChIKey: MXSJAPIEXXAEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide
• IUPAC Traditional name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide
• Synonyms: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide

Database IDs

• MDL Number: MFCD01428896
• PubChem SID: 164294528
• PubChem CID: 16445098

CALCULATED PROPERTIES

• Acid pKa: 7.929123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.241857
• LogD (pH = 7.4): 4.1319075
• Log P: 4.2434583
• Molar Refractivity: 74.3509 cm^3
• Polarizability: 26.643188 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.209

Product Information

• Purity: 95%