tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 281369
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(C(F)(F)F)cc1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccc(cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-8-13(14(21)10-22)11-4-6-12(7-5-11)17(18,19)20/h4-7,13-14H,8-10,21H2,1-3H3
• InChIKey: RTJJYHPRGIOAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08751894
• PubChem SID: 180666900
• PubChem CID: 43811008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22609048
• LogD (pH = 7.4): 1.5266343
• Log P: 3.1355207
• Molar Refractivity: 85.3898 cm^3
• Polarizability: 32.507137 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.125

Product Information

• Purity: 95%