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

• ChemBase ID: 284534
• Molecular Formular: C17H22F4N2O2
• Molecular Mass: 362.3623928
• Monoisotopic Mass: 362.16174083
• SMILES: c1(C(F)(F)F)cc(C2C(CN(C(=O)OC(C)(C)C)CC2)N)ccc1F
• Canonical SMILES: NC1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22F4N2O2/c1-16(2,3)25-15(24)23-7-6-11(14(22)9-23)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14H,6-7,9,22H2,1-3H3
• InChIKey: INWRFRNRBLUBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502190
• PubChem SID: 180670065
• PubChem CID: 54596028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37087917
• LogD (pH = 7.4): 1.6771935
• Log P: 3.2782226
• Molar Refractivity: 85.6062 cm^3
• Polarizability: 32.30853 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.268

Product Information

• Purity: 95%