tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate

• ChemBase ID: 259443
• Molecular Formular: C13H18F2N2O2
• Molecular Mass: 272.2910264
• Monoisotopic Mass: 272.13363427
• SMILES: C(=O)(NC(c1c(cc(cc1)F)F)CN)OC(C)(C)C
• Canonical SMILES: NCC(c1ccc(cc1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-11(7-16)9-5-4-8(14)6-10(9)15/h4-6,11H,7,16H2,1-3H3,(H,17,18)
• InChIKey: LZPQJWNVGUJWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD09815098
• PubChem SID: 164315353
• PubChem CID: 24688788

CALCULATED PROPERTIES

• Acid pKa: 12.469566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6325161
• LogD (pH = 7.4): 0.90436035
• Log P: 2.1392987
• Molar Refractivity: 67.4572 cm^3
• Polarizability: 26.061058 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%