N-{bis[3,5-bis(trifluoromethyl)phenyl]methyl}-3-bromobutanamide

• ChemBase ID: 95591
• Molecular Formular: C21H14BrF12NO
• Molecular Mass: 604.2267984
• Monoisotopic Mass: 603.00671471
• SMILES: N(C(=O)CC(Br)C)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(CC(=O)NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Br
• InChI: InChI=1S/C21H14BrF12NO/c1-9(22)2-16(36)35-17(10-3-12(18(23,24)25)7-13(4-10)19(26,27)28)11-5-14(20(29,30)31)8-15(6-11)21(32,33)34/h3-9,17H,2H2,1H3,(H,35,36)
• InChIKey: XGNJPEGIXLDMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{bis[3,5-bis(trifluoromethyl)phenyl]methyl}-3-bromobutanamide
• IUPAC Traditional name: N-{bis[3,5-bis(trifluoromethyl)phenyl]methyl}-3-bromobutanamide
• Synonyms: N1-di[3,5-di(trifluoromethyl)phenyl]methyl-3-bromobutanamide

Database IDs

• MDL Number: MFCD00663138
• PubChem SID: 162082240
• PubChem CID: 2780048

CALCULATED PROPERTIES

• Acid pKa: 7.0042157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.5780773
• LogD (pH = 7.4): 7.155852
• Log P: 7.589922
• Molar Refractivity: 109.0077 cm^3
• Polarizability: 38.977283 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false