tert-butyl 4-[(2-fluorophenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 279450
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: C(=O)(N1CCC(Nc2c(F)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-8-12(9-11-19)18-14-7-5-4-6-13(14)17/h4-7,12,18H,8-11H2,1-3H3
• InChIKey: FJIBTJVKKCLUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-fluorophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-fluorophenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(2-fluorophenyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD07785988
• PubChem SID: 164335360
• PubChem CID: 43652152

CALCULATED PROPERTIES

• Acid pKa: 17.156876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.513574
• LogD (pH = 7.4): 2.5156505
• Log P: 2.5156772
• Molar Refractivity: 81.6197 cm^3
• Polarizability: 30.73475 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%