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

• ChemBase ID: 61608
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: c1c(cccc1NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
• InChIKey: PLLZDOLFXQKWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109134-07-8
• MDL Number: MFCD11040633
• PubChem SID: 162027349
• PubChem CID: 10879851

CALCULATED PROPERTIES

• Acid pKa: 12.915429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7620554
• LogD (pH = 7.4): 3.7620542
• Log P: 3.7620554
• Molar Refractivity: 62.3239 cm^3
• Polarizability: 22.601656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 100%