tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 802813
• Molecular Formular: C13H14F3NO3
• Molecular Mass: 289.2503696
• Monoisotopic Mass: 289.09257797
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(c1NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-12(2,3)20-11(19)17-10-8(7-18)5-4-6-9(10)13(14,15)16/h4-7H,1-3H3,(H,17,19)
• InChIKey: RJIWCTKARLHKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate
• Synonyms: TERT-BUTYL 2-FORMYL-6-(TRIFLUOROMETHYL)PHENYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 11.913106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4745576
• LogD (pH = 7.4): 3.4745452
• Log P: 3.4745579
• Molar Refractivity: 68.9079 cm^3
• Polarizability: 24.571236 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%