2-methyl-5-(trifluoromethyl)piperidine

• ChemBase ID: 248683
• Molecular Formular: C7H12F3N
• Molecular Mass: 167.1720896
• Monoisotopic Mass: 167.09218405
• SMILES: C(C1CNC(CC1)C)(F)(F)F
• Canonical SMILES: CC1CCC(CN1)C(F)(F)F
• InChI: InChI=1S/C7H12F3N/c1-5-2-3-6(4-11-5)7(8,9)10/h5-6,11H,2-4H2,1H3
• InChIKey: XYPLIXZKIGGOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)piperidine
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)piperidine
• Synonyms: 2-methyl-5-(trifluoromethyl)piperidine

Database IDs

• MDL Number: MFCD20311914
• PubChem SID: 164304593
• PubChem CID: 64458671

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6158179
• LogD (pH = 7.4): -0.30305764
• Log P: 1.6271363
• Molar Refractivity: 36.5067 cm^3
• Polarizability: 13.781032 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%