2,2,2-trifluoroethyl N-(3,5-dimethylphenyl)carbamate

• ChemBase ID: 281088
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(COC(=O)Nc1cc(cc(c1)C)C)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-7-3-8(2)5-9(4-7)15-10(16)17-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: SKYMSALHXPRGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3,5-dimethylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3,5-dimethylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3,5-dimethylphenylcarbamate

Database IDs

• MDL Number: MFCD11099834
• PubChem SID: 180666619
• PubChem CID: 39871496

CALCULATED PROPERTIES

• Acid pKa: 13.024623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8121862
• LogD (pH = 7.4): 3.8121853
• Log P: 3.8121862
• Molar Refractivity: 58.0771 cm^3
• Polarizability: 20.678589 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%