propan-2-yl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 93250
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO2/c1-7(2)17-10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)
• InChIKey: BXBUGIFDTNEDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: isopropyl N-[3-(trifluoromethyl)phenyl]carbamate
• Synonyms: Isopropyl 3-(trifluoromethyl)carbanilate

Database IDs

• CAS Number: 370-56-9
• MDL Number: MFCD00018023
• PubChem SID: 162079935
• PubChem CID: 136202

CALCULATED PROPERTIES

• Acid pKa: 12.92566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4814787
• LogD (pH = 7.4): 3.4814775
• Log P: 3.4814787
• Molar Refractivity: 57.6857 cm^3
• Polarizability: 20.799713 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant