tert-butyl N-[(3-amino-2,6-difluorophenyl)methyl]carbamate

• ChemBase ID: 804716
• Molecular Formular: C12H16F2N2O2
• Molecular Mass: 258.2644464
• Monoisotopic Mass: 258.1179842
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(c(ccc1F)N)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c(F)ccc(c1F)N
• InChI: InChI=1S/C12H16F2N2O2/c1-12(2,3)18-11(17)16-6-7-8(13)4-5-9(15)10(7)14/h4-5H,6,15H2,1-3H3,(H,16,17)
• InChIKey: LERNBJGBYMPURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-amino-2,6-difluorophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-amino-2,6-difluorophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 3-AMINO-2,6-DIFLUOROBENZYLCARBAMATE

Database IDs

• CAS Number: 401909-38-4

CALCULATED PROPERTIES

• Acid pKa: 12.844688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0474484
• LogD (pH = 7.4): 2.0475864
• Log P: 2.0475895
• Molar Refractivity: 64.5376 cm^3
• Polarizability: 23.884045 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%