3-bromo-4-(trifluoromethoxy)benzamide

• ChemBase ID: 94726
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: O=C(c1cc(c(cc1)OC(F)(F)F)Br)N
• Canonical SMILES: Brc1cc(ccc1OC(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H5BrF3NO2/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: MHJZOZPUSPCZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)benzamide
• Synonyms: 2-Bromo-4-carbamoyl-alpha,alpha,alpha-trifluoroanisole; 4-(Aminocarbonyl)-4-bromo-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-4-(trifluoromethoxy)benzamide 98+%

Database IDs

• CAS Number: 914636-29-6
• MDL Number: MFCD08458067
• PubChem SID: 162081380
• PubChem CID: 26985419

CALCULATED PROPERTIES

• Acid pKa: 14.098061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0237503
• LogD (pH = 7.4): 3.0237503
• Log P: 3.0237503
• Molar Refractivity: 45.8295 cm^3
• Polarizability: 18.47318 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive