tert-butyl N-[4-amino-3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 270608
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)OC(C)(C)C)c1)N
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-4-5-9(16)8(6-7)12(13,14)15/h4-6H,16H2,1-3H3,(H,17,18)
• InChIKey: DTKZULVOXVVIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-amino-3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-amino-3-(trifluoromethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[4-amino-3-(trifluoromethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD09809803
• PubChem SID: 164326518
• PubChem CID: 24688551

CALCULATED PROPERTIES

• Acid pKa: 13.504585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9330375
• LogD (pH = 7.4): 2.933128
• Log P: 2.9331295
• Molar Refractivity: 67.0243 cm^3
• Polarizability: 23.777855 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.104

Product Information

• Purity: 95%