tert-butyl N-[(4-fluoro-3-nitrophenyl)methyl]carbamate

• ChemBase ID: 811933
• Molecular Formular: C12H15FN2O4
• Molecular Mass: 270.2569032
• Monoisotopic Mass: 270.10158519
• SMILES: N(C(=O)OC(C)(C)C)Cc1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C12H15FN2O4/c1-12(2,3)19-11(16)14-7-8-4-5-9(13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
• InChIKey: WRMNFPXJSFBABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-fluoro-3-nitrophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-fluoro-3-nitrophenyl)methyl]carbamate
• Synonyms: (4-FLUORO-3-NITRO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885280-67-1

CALCULATED PROPERTIES

• Acid pKa: 13.061812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6737978
• LogD (pH = 7.4): 2.673797
• Log P: 2.6737978
• Molar Refractivity: 65.9413 cm^3
• Polarizability: 24.955189 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%