tert-butyl N-(5-amino-2,4-difluorophenyl)carbamate

• ChemBase ID: 282574
• Molecular Formular: C11H14F2N2O2
• Molecular Mass: 244.2378664
• Monoisotopic Mass: 244.10233414
• SMILES: C(=O)(Nc1cc(c(cc1F)F)N)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(N)c(cc1F)F)OC(C)(C)C
• InChI: InChI=1S/C11H14F2N2O2/c1-11(2,3)17-10(16)15-9-5-8(14)6(12)4-7(9)13/h4-5H,14H2,1-3H3,(H,15,16)
• InChIKey: OWPOOOGXODOWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2,4-difluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2,4-difluorophenyl)carbamate
• Synonyms: tert-butyl N-(5-amino-2,4-difluorophenyl)carbamate

Database IDs

• MDL Number: MFCD12432529
• PubChem SID: 180668105
• PubChem CID: 10900857

CALCULATED PROPERTIES

• Acid pKa: 12.009466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.340611
• LogD (pH = 7.4): 2.340674
• Log P: 2.340685
• Molar Refractivity: 61.4834 cm^3
• Polarizability: 22.060625 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.84

Product Information

• Purity: 95%