1-[3-(trifluoromethyl)phenyl]piperidin-4-amine

• ChemBase ID: 267817
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C(c1cc(N2CCC(CC2)N)ccc1)(F)(F)F
• Canonical SMILES: NC1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)9-2-1-3-11(8-9)17-6-4-10(16)5-7-17/h1-3,8,10H,4-7,16H2
• InChIKey: YMZUGFVQGGTLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]piperidin-4-amine
• Synonyms: 1-[3-(trifluoromethyl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD09945528
• PubChem SID: 164323727
• PubChem CID: 23161770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85499126
• LogD (pH = 7.4): -0.3150434
• Log P: 2.170316
• Molar Refractivity: 61.8421 cm^3
• Polarizability: 22.51231 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%