tert-butyl N-(2-amino-3-fluorophenyl)carbamate

• ChemBase ID: 289107
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: O=C(OC(C)(C)C)Nc1cccc(F)c1N
• Canonical SMILES: O=C(Nc1cccc(c1N)F)OC(C)(C)C
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-8-6-4-5-7(12)9(8)13/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: NTMLBUWXZRGJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-3-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-3-fluorophenyl)carbamate
• Synonyms: tert-Butyl (2-amino-3-fluorophenyl)carbamate

Database IDs

• CAS Number: 954238-78-9
• MDL Number: MFCD09701241
• PubChem SID: 180674638
• PubChem CID: 56973654

CALCULATED PROPERTIES

• Acid pKa: 12.742589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1979444
• LogD (pH = 7.4): 2.1979806
• Log P: 2.197983
• Molar Refractivity: 61.267 cm^3
• Polarizability: 22.279879 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%