3-chloro-4-(trifluoromethoxy)benzamide

• ChemBase ID: 93107
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: O=C(c1cc(c(cc1)OC(F)(F)F)Cl)N
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H5ClF3NO2/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: YXCMBXHASVZXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzamide
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzamide

Database IDs

• MDL Number: MFCD01631466
• PubChem SID: 162079792
• PubChem CID: 2773844

CALCULATED PROPERTIES

• Acid pKa: 14.049266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8590424
• LogD (pH = 7.4): 2.8590424
• Log P: 2.8590424
• Molar Refractivity: 43.0115 cm^3
• Polarizability: 17.296087 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant