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

• ChemBase ID: 284532
• Molecular Formular: C17H21F4NO3
• Molecular Mass: 363.3471528
• Monoisotopic Mass: 363.14575642
• SMILES: c1(C(F)(F)F)cc(C2C(CN(C(=O)OC(C)(C)C)CC2)O)ccc1F
• Canonical SMILES: OC1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14,23H,6-7,9H2,1-3H3
• InChIKey: BNQFABUTGTXSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502188
• PubChem SID: 180670063
• PubChem CID: 54596026

CALCULATED PROPERTIES

• Acid pKa: 14.456228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3851044
• LogD (pH = 7.4): 3.3851042
• Log P: 3.3851044
• Molar Refractivity: 83.9487 cm^3
• Polarizability: 31.490564 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.191

Product Information

• Purity: 95%