tert-butyl N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)carbamate

• ChemBase ID: 282418
• Molecular Formular: C12H21F3N2O2
• Molecular Mass: 282.3025496
• Monoisotopic Mass: 282.15551258
• SMILES: C(=O)(N(CC(F)(F)F)C1CCNCC1)OC(C)(C)C
• Canonical SMILES: O=C(N(C1CCNCC1)CC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17(8-12(13,14)15)9-4-6-16-7-5-9/h9,16H,4-8H2,1-3H3
• InChIKey: OVVUMIIPNDZLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)carbamate
• Synonyms: tert-butyl N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)carbamate

Database IDs

• MDL Number: MFCD12688853
• PubChem SID: 180667949
• PubChem CID: 43603356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5309898
• LogD (pH = 7.4): -0.84600013
• Log P: 1.689169
• Molar Refractivity: 65.295 cm^3
• Polarizability: 24.917934 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%