tert-butyl N-(2,2-difluorocyclopropyl)carbamate

• ChemBase ID: 273468
• Molecular Formular: C8H13F2NO2
• Molecular Mass: 193.1911264
• Monoisotopic Mass: 193.0914351
• SMILES: C1(CC1NC(=O)OC(C)(C)C)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC1(F)F
• InChI: InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-5-4-8(5,9)10/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: NZWXSCJTYUJHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,2-difluorocyclopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,2-difluorocyclopropyl)carbamate
• Synonyms: tert-butyl N-(2,2-difluorocyclopropyl)carbamate

Database IDs

• MDL Number: MFCD18785481
• PubChem SID: 164329378
• PubChem CID: 54592847

CALCULATED PROPERTIES

• Acid pKa: 11.689016
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7258263
• LogD (pH = 7.4): 1.7258067
• Log P: 1.7258265
• Molar Refractivity: 41.6128 cm^3
• Polarizability: 16.305908 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%