N-[2-(piperidin-2-yl)ethyl]-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 99208
• Molecular Formular: C15H18F6N2
• Molecular Mass: 340.3072392
• Monoisotopic Mass: 340.13741791
• SMILES: N1C(CCNc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCCC1
• Canonical SMILES: FC(c1cc(NCCC2CCCCN2)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H18F6N2/c16-14(17,18)10-7-11(15(19,20)21)9-13(8-10)23-6-4-12-3-1-2-5-22-12/h7-9,12,22-23H,1-6H2
• InChIKey: UMLGDRGOZSHCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-2-yl)ethyl]-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: N-[2-(piperidin-2-yl)ethyl]-3,5-bis(trifluoromethyl)aniline
• Synonyms: 2-(2-{[3,5-Bis(trifluoromethyl)phenyl]amino}ethyl)piperidine; 2-{2-[3,5-Bis(trifluoromethyl)anilino]ethyl}piperidine; 3,5-Bis(trifluoromethyl)-N-[2-(piperidin-2-yl)ethyl]aniline 97%

Database IDs

• CAS Number: 195371-86-9
• MDL Number: MFCD00023141
• PubChem SID: 162085498
• PubChem CID: 2776455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5769872
• LogD (pH = 7.4): 1.0968581
• Log P: 3.8074105
• Molar Refractivity: 77.6012 cm^3
• Polarizability: 27.533709 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190°C/10mm

Safety Information

• Storage Warning: Corrosive/Store under Argon