tert-butyl N-[(3-amino-2-fluorophenyl)methyl]carbamate

• ChemBase ID: 804719
• Molecular Formular: C12H17FN2O2
• Molecular Mass: 240.2739832
• Monoisotopic Mass: 240.12740601
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(c(ccc1)N)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1F)N
• InChI: InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-7-8-5-4-6-9(14)10(8)13/h4-6H,7,14H2,1-3H3,(H,15,16)
• InChIKey: ZMJVIFWHSYHIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-amino-2-fluorophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-amino-2-fluorophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 3-AMINO-2-FLUOROBENZYLCARBAMATE

Database IDs

• CAS Number: 903556-52-5

CALCULATED PROPERTIES

• Acid pKa: 13.789505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9045424
• LogD (pH = 7.4): 1.9048831
• Log P: 1.9048877
• Molar Refractivity: 64.3212 cm^3
• Polarizability: 24.117588 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%