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

• ChemBase ID: 240153
• Molecular Formular: C10H17F2NO2
• Molecular Mass: 221.2442864
• Monoisotopic Mass: 221.12273523
• SMILES: C1(C(NC(=O)OC(C)(C)C)CC1)C(F)F
• Canonical SMILES: FC(C1CCC1NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C10H17F2NO2/c1-10(2,3)15-9(14)13-7-5-4-6(7)8(11)12/h6-8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: LRNVUWPJESBIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392070
• PubChem SID: 164296063
• PubChem CID: 71756473

CALCULATED PROPERTIES

• Acid pKa: 13.708295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.008232
• LogD (pH = 7.4): 2.0082319
• Log P: 2.008232
• Molar Refractivity: 50.9668 cm^3
• Polarizability: 19.9091 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%