tert-butyl N-[2-(difluoromethyl)cyclohexyl]carbamate

• ChemBase ID: 240181
• Molecular Formular: C12H21F2NO2
• Molecular Mass: 249.2974464
• Monoisotopic Mass: 249.15403536
• SMILES: C(=O)(NC1C(C(F)F)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1C(F)F
• InChI: InChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)
• InChIKey: MFKJCCWVDZBLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(difluoromethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(difluoromethyl)cyclohexyl]carbamate
• Synonyms: tert-butyl N-[2-(difluoromethyl)cyclohexyl]carbamate

Database IDs

• MDL Number: MFCD22392085
• PubChem SID: 164296091
• PubChem CID: 71756488

CALCULATED PROPERTIES

• Acid pKa: 13.893069
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8973694
• LogD (pH = 7.4): 2.8973694
• Log P: 2.8973694
• Molar Refractivity: 60.1688 cm^3
• Polarizability: 23.53465 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%