tert-butyl N-(5-amino-2,3,4-trifluorophenyl)carbamate

• ChemBase ID: 235736
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: c1(c(c(cc(c1F)N)NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(N)c(c(c1F)F)F
• InChI: InChI=1S/C11H13F3N2O2/c1-11(2,3)18-10(17)16-6-4-5(15)7(12)9(14)8(6)13/h4H,15H2,1-3H3,(H,16,17)
• InChIKey: QBBQRQYQHYXDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2,3,4-trifluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2,3,4-trifluorophenyl)carbamate
• Synonyms: tert-butyl N-(5-amino-2,3,4-trifluorophenyl)carbamate

Database IDs

• MDL Number: MFCD13182480
• PubChem SID: 164291646
• PubChem CID: 11807470

CALCULATED PROPERTIES

• Acid pKa: 11.875043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.48337
• LogD (pH = 7.4): 2.4833727
• Log P: 2.4833868
• Molar Refractivity: 61.6998 cm^3
• Polarizability: 21.893438 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%