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

• ChemBase ID: 25240
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: C(c1cc(CN2CCC(CC2)N)ccc1)(F)(F)F
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-3-1-2-10(8-11)9-18-6-4-12(17)5-7-18/h1-3,8,12H,4-7,9,17H2
• InChIKey: BGXWETBTBPDHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine; 1-[3-(Trifluoromethyl)benzyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD09944239
• PubChem SID: 160988547
• PubChem CID: 12888929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1605134
• LogD (pH = 7.4): -0.7669107
• Log P: 2.0036688
• Molar Refractivity: 65.9562 cm^3
• Polarizability: 24.689142 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.065

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%