4-bromo-3-(trifluoromethyl)benzamide

• ChemBase ID: 241175
• Molecular Formular: C8H5BrF3NO
• Molecular Mass: 268.0306096
• Monoisotopic Mass: 266.95066045
• SMILES: c1(C(F)(F)F)cc(C(=O)N)ccc1Br
• Canonical SMILES: NC(=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H5BrF3NO/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: YTSXRPUFRAARJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzamide
• Synonyms: 4-bromo-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD18089254
• PubChem SID: 164297085
• PubChem CID: 21904776

CALCULATED PROPERTIES

• Acid pKa: 13.919981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.470487
• LogD (pH = 7.4): 2.4704874
• Log P: 2.470487
• Molar Refractivity: 48.7329 cm^3
• Polarizability: 17.649656 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%