4-chloro-2-(trifluoromethyl)benzamide

• ChemBase ID: 180056
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: C(=O)(c1c(cc(cc1)Cl)C(F)(F)F)N
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H5ClF3NO/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: MRURROGSGQQKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)benzamide
• Synonyms: 4-Chloro-2-(Trifluoromethyl)Benzamide

Database IDs

• CAS Number: 886496-79-3
• PubChem SID: 164235966
• PubChem CID: 3847065

CALCULATED PROPERTIES

• Acid pKa: 13.47294
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3057792
• LogD (pH = 7.4): 2.3057797
• Log P: 2.3057792
• Molar Refractivity: 45.9149 cm^3
• Polarizability: 16.473639 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true