methyl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 99950
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)13-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: NRXWBPKDKRPCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: methyl N-[3-(trifluoromethyl)phenyl]carbamate
• Synonyms: Methyl 3-(trifluoromethyl)carbanilate

Database IDs

• CAS Number: 18584-93-5
• MDL Number: MFCD00018024
• PubChem SID: 162086196
• PubChem CID: 140396

CALCULATED PROPERTIES

• Acid pKa: 12.9461775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7080958
• LogD (pH = 7.4): 2.7080946
• Log P: 2.7080958
• Molar Refractivity: 48.5183 cm^3
• Polarizability: 17.21515 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant