3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine

• ChemBase ID: 284651
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C1CCCNC1)(F)F
• InChI: InChI=1S/C9H12F3N3/c10-9(11,12)8-4-7(14-15-8)6-2-1-3-13-5-6/h4,6,13H,1-3,5H2,(H,14,15)
• InChIKey: SUYFEJKANXXCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine
• IUPAC Traditional name: 3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine
• Synonyms: 3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine

Database IDs

• MDL Number: MFCD18381496
• PubChem SID: 180670182
• PubChem CID: 66509752

CALCULATED PROPERTIES

• Acid pKa: 12.345786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7188487
• LogD (pH = 7.4): -0.6933937
• Log P: 1.4661349
• Molar Refractivity: 50.4657 cm^3
• Polarizability: 18.27991 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%