N-[3-(trifluoromethyl)phenyl]piperidin-4-amine

• ChemBase ID: 36239
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C(c1cc(NC2CCNCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)NC1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)9-2-1-3-11(8-9)17-10-4-6-16-7-5-10/h1-3,8,10,16-17H,4-7H2
• InChIKey: YNGLUJKTMXSDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]piperidin-4-amine
• Synonyms: N-[3-(Trifluoromethyl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD06740668
• PubChem SID: 160999546
• PubChem CID: 4778197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2518605
• LogD (pH = 7.4): -0.5278949
• Log P: 1.9676306
• Molar Refractivity: 62.3819 cm^3
• Polarizability: 22.512989 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false