N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide

• ChemBase ID: 96070
• Molecular Formular: C16H10BrF6NO
• Molecular Mass: 426.1511192
• Monoisotopic Mass: 424.98499527
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)Br
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H10BrF6NO/c17-13(9-4-2-1-3-5-9)14(25)24-12-7-10(15(18,19)20)6-11(8-12)16(21,22)23/h1-8,13H,(H,24,25)
• InChIKey: FQHGMTRVOHPTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide
• Synonyms: N1-[3,5-di(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124743
• PubChem SID: 162082719
• PubChem CID: 2780921

CALCULATED PROPERTIES

• Acid pKa: 12.913236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6259217
• LogD (pH = 7.4): 5.6259203
• Log P: 5.6259217
• Molar Refractivity: 84.963 cm^3
• Polarizability: 30.290264 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false