tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate

• ChemBase ID: 97862
• Molecular Formular: C18H24F4N2O2
• Molecular Mass: 376.3889728
• Monoisotopic Mass: 376.1773909
• SMILES: N1(CCC(NCc2cc(c(cc2)C(F)(F)F)F)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccc(c(c1)F)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H24F4N2O2/c1-17(2,3)26-16(25)24-8-6-13(7-9-24)23-11-12-4-5-14(15(19)10-12)18(20,21)22/h4-5,10,13,23H,6-9,11H2,1-3H3
• InChIKey: GOLDGQJYGBJKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-({[3-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-{[3-fluoro-4-(trifluoromethyl)benzyl]amino}piperidine-1-carboxylate; 4-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]amino}methyl)-2-fluorobenzotrifluoride; 1-(tert-Butoxycarbonyl)-4-{[3-fluoro-4-(trifluoromethyl)benzyl]amino}piperidine; 4-{[3-Fluoro-4-(trifluoromethyl)benzyl]amino}piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104998
• PubChem CID: 53256973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32279724
• LogD (pH = 7.4): 1.4963039
• Log P: 3.4790964
• Molar Refractivity: 90.6476 cm^3
• Polarizability: 34.118603 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful