2,2,2-trifluoroethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate

• ChemBase ID: 267800
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: C(COC(=O)Nc1cc2c(OCCCO2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCCO2)OCC(F)(F)F
• InChI: InChI=1S/C12H12F3NO4/c13-12(14,15)7-20-11(17)16-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6H,1,4-5,7H2,(H,16,17)
• InChIKey: OZPYEBSCLLEFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate

Database IDs

• MDL Number: MFCD11099771
• PubChem SID: 164323710
• PubChem CID: 39871377

CALCULATED PROPERTIES

• Acid pKa: 13.081707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3584359
• LogD (pH = 7.4): 2.358435
• Log P: 2.3584359
• Molar Refractivity: 63.8175 cm^3
• Polarizability: 23.46692 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%