1-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-yl)piperidine

• ChemBase ID: 96448
• Molecular Formular: C15H17ClF3N
• Molecular Mass: 303.7503896
• Monoisotopic Mass: 303.10016189
• SMILES: N1(C/C(=C(/C(F)(F)F)\Cl)/c2ccccc2)CCCCC1
• Canonical SMILES: Cl/C(=C(/c1ccccc1)\CN1CCCCC1)/C(F)(F)F
• InChI: InChI=1S/C15H17ClF3N/c16-14(15(17,18)19)13(12-7-3-1-4-8-12)11-20-9-5-2-6-10-20/h1,3-4,7-8H,2,5-6,9-11H2
• InChIKey: LIALCDZEIFUYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-yl)piperidine
• IUPAC Traditional name: 1-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-yl)piperidine
• Synonyms: 1-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-enyl)piperidine

Database IDs

• MDL Number: MFCD00111679
• PubChem SID: 162083097
• PubChem CID: 2781519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.44399
• LogD (pH = 7.4): 4.006132
• Log P: 4.2755094
• Molar Refractivity: 76.992 cm^3
• Polarizability: 28.556944 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true