tert-butyl N-(3-amino-4-fluorophenyl)carbamate

• ChemBase ID: 256419
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: VWFNJRUKTFGZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-amino-4-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-amino-4-fluorophenyl)carbamate
• Synonyms: tert-butyl 3-amino-4-fluorophenylcarbamate; (3-AMINO-4-FLUORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 361548-95-0
• MDL Number: MFCD04114550
• PubChem SID: 164312329
• PubChem CID: 11790890

CALCULATED PROPERTIES

• Acid pKa: 13.101939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1978383
• LogD (pH = 7.4): 2.1979804
• Log P: 2.197983
• Molar Refractivity: 61.267 cm^3
• Polarizability: 22.278831 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%; 98%