3-chloro-2-fluoro-5-(trifluoromethyl)benzamide

• ChemBase ID: 7135
• Molecular Formular: C8H4ClF4NO
• Molecular Mass: 241.5700728
• Monoisotopic Mass: 240.99175431
• SMILES: c1(cc(c(c(c1)C(=O)N)F)Cl)C(F)(F)F
• Canonical SMILES: NC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF4NO/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H2,14,15)
• InChIKey: ITROXMKOCKYPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzamide
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 129931-46-0
• MDL Number: MFCD01631399
• PubChem SID: 160970442
• PubChem CID: 2773746

CALCULATED PROPERTIES

• Acid pKa: 12.089189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4484813
• LogD (pH = 7.4): 2.4484892
• Log P: 2.4484813
• Molar Refractivity: 46.1313 cm^3
• Polarizability: 16.439804 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false