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

• ChemBase ID: 796806
• Molecular Formular: C12H13F4NO2
• Molecular Mass: 279.2307328
• Monoisotopic Mass: 279.08824154
• SMILES: N(C(=O)OC(C)(C)C)c1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H13F4NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
• InChIKey: MCADTPSZYQWCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
• Synonyms: tert-Butyl (4-fluoro-3-(trifluoroMethyl)phenyl)carbaMate

Database IDs

• CAS Number: 1072945-57-3

CALCULATED PROPERTIES

• Acid pKa: 13.040095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9047573
• LogD (pH = 7.4): 3.9047565
• Log P: 3.9047575
• Molar Refractivity: 62.5403 cm^3
• Polarizability: 22.462664 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%