tert-butyl N-(3,4-difluorophenyl)carbamate

• ChemBase ID: 93517
• Molecular Formular: C11H13F2NO2
• Molecular Mass: 229.2232264
• Monoisotopic Mass: 229.0914351
• SMILES: Fc1ccc(cc1F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C11H13F2NO2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,1-3H3,(H,14,15)
• InChIKey: WIUZQRIAAKGULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,4-difluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,4-difluorophenyl)carbamate
• Synonyms: tert-Butyl 3,4-difluorophenylcarbamate

Database IDs

• MDL Number: MFCD04035655
• PubChem SID: 162080202
• PubChem CID: 2783369

CALCULATED PROPERTIES

• Acid pKa: 12.910662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1696107
• LogD (pH = 7.4): 3.1696095
• Log P: 3.1696107
• Molar Refractivity: 56.783 cm^3
• Polarizability: 20.883986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant