4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine

• ChemBase ID: 248076
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: c1(nn(cc1)C1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1ccn(n1)C1CCNCC1)(F)F
• InChI: InChI=1S/C9H12F3N3/c10-9(11,12)8-3-6-15(14-8)7-1-4-13-5-2-7/h3,6-7,13H,1-2,4-5H2
• InChIKey: ITNXUYZIQBGQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
• Synonyms: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine

Database IDs

• MDL Number: MFCD16065392
• PubChem SID: 164303986
• PubChem CID: 61632462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9157453
• LogD (pH = 7.4): -1.2999101
• Log P: 1.3085629
• Molar Refractivity: 60.7195 cm^3
• Polarizability: 18.280752 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%