2,2,2-trifluoroethyl N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate

• ChemBase ID: 264707
• Molecular Formular: C16H12F3NO4
• Molecular Mass: 339.2659896
• Monoisotopic Mass: 339.07184253
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)OCC(F)(F)F)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)OCC(F)(F)F)oc1c2cccc1
• InChI: InChI=1S/C16H12F3NO4/c1-22-14-6-10-9-4-2-3-5-12(9)24-13(10)7-11(14)20-15(21)23-8-16(17,18)19/h2-7H,8H2,1H3,(H,20,21)
• InChIKey: DKYSZQJTWDNLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-5-yl}carbamate

Database IDs

• MDL Number: MFCD22566094
• PubChem SID: 164320617
• PubChem CID: 71758725

CALCULATED PROPERTIES

• Acid pKa: 11.966581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8056734
• LogD (pH = 7.4): 3.8056624
• Log P: 3.8056736
• Molar Refractivity: 79.6267 cm^3
• Polarizability: 31.360687 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.395

Product Information

• Purity: 95%