tert-butyl N-[2-amino-4-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 259705
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: C(c1cc(c(NC(=O)OC(C)(C)C)cc1)N)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-9-5-4-7(6-8(9)16)12(13,14)15/h4-6H,16H2,1-3H3,(H,17,18)
• InChIKey: SAHCRZHMDWJEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-amino-4-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-amino-4-(trifluoromethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[2-amino-4-(trifluoromethyl)phenyl]carbamate

Database IDs

• CAS Number: 579474-48-9
• MDL Number: MFCD09701248
• PubChem SID: 164315615
• PubChem CID: 24689211

CALCULATED PROPERTIES

• Acid pKa: 12.966183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9329283
• LogD (pH = 7.4): 2.9331257
• Log P: 2.9331295
• Molar Refractivity: 67.0243 cm^3
• Polarizability: 23.778494 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%