3-bromo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 247379
• Molecular Formular: C13H13BrF3NO
• Molecular Mass: 336.1476296
• Monoisotopic Mass: 335.0132607
• SMILES: N1(C(=O)C(Br)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1C(Br)CCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13BrF3NO/c14-11-5-2-6-18(12(11)19)8-9-3-1-4-10(7-9)13(15,16)17/h1,3-4,7,11H,2,5-6,8H2
• InChIKey: FDIKSCCJXGNSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• Synonyms: 3-bromo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

Database IDs

• MDL Number: MFCD19590544
• PubChem SID: 164303289
• PubChem CID: 64238088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3599782
• LogD (pH = 7.4): 3.3599782
• Log P: 3.3599782
• Molar Refractivity: 69.8686 cm^3
• Polarizability: 25.92661 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%