tert-butyl 3-amino-4-(3,5-difluorophenyl)piperidine-1-carboxylate

• ChemBase ID: 284537
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: C(=O)(N1CC(C(c2cc(cc(c2)F)F)CC1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1cc(F)cc(c1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-5-4-13(14(19)9-20)10-6-11(17)8-12(18)7-10/h6-8,13-14H,4-5,9,19H2,1-3H3
• InChIKey: BLUYDXOVUOLRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-(3,5-difluorophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-(3,5-difluorophenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-(3,5-difluorophenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08751903
• PubChem SID: 180670068
• PubChem CID: 54596031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34867004
• LogD (pH = 7.4): 0.9975167
• Log P: 2.543076
• Molar Refractivity: 79.8489 cm^3
• Polarizability: 30.829935 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.528

Product Information

• Purity: 95%