N-(4-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

• ChemBase ID: 267306
• Molecular Formular: C15H21F3N2O
• Molecular Mass: 302.3352496
• Monoisotopic Mass: 302.16059796
• SMILES: C(CN1CCC(Nc2ccc(cc2)OCC)CC1)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1)NC1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H21F3N2O/c1-2-21-14-5-3-12(4-6-14)19-13-7-9-20(10-8-13)11-15(16,17)18/h3-6,13,19H,2,7-11H2,1H3
• InChIKey: CZMPSHIIGLJGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
• IUPAC Traditional name: N-(4-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
• Synonyms: N-(4-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD13789651
• PubChem SID: 164323216
• PubChem CID: 43757912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.45051
• LogD (pH = 7.4): 2.6243284
• Log P: 2.627063
• Molar Refractivity: 78.3648 cm^3
• Polarizability: 28.723858 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%