2,2,2-trifluoroethyl N-(3,4,5-trimethoxyphenyl)carbamate

• ChemBase ID: 281024
• Molecular Formular: C12H14F3NO5
• Molecular Mass: 309.2384696
• Monoisotopic Mass: 309.08240721
• SMILES: c1(c(cc(cc1OC)NC(=O)OCC(F)(F)F)OC)OC
• Canonical SMILES: COc1cc(NC(=O)OCC(F)(F)F)cc(c1OC)OC
• InChI: InChI=1S/C12H14F3NO5/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-11(17)21-6-12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
• InChIKey: OWNCNGQKHAMJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3,4,5-trimethoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3,4,5-trimethoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3,4,5-trimethoxyphenylcarbamate

Database IDs

• MDL Number: MFCD11099766
• PubChem SID: 180666555
• PubChem CID: 39871370

CALCULATED PROPERTIES

• Acid pKa: 12.908819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3123298
• LogD (pH = 7.4): 2.3123286
• Log P: 2.3123298
• Molar Refractivity: 67.3843 cm^3
• Polarizability: 24.924986 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%