2,2,2-trifluoroethyl N-(2,3-dihydro-1H-inden-5-yl)carbamate

• ChemBase ID: 281067
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C(COC(=O)Nc1cc2c(cc1)CCC2)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)OCC(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)7-18-11(17)16-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,16,17)
• InChIKey: BGOFCGWDLXNOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099810
• PubChem SID: 180666598
• PubChem CID: 39871450

CALCULATED PROPERTIES

• Acid pKa: 13.154426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.793029
• LogD (pH = 7.4): 3.7930284
• Log P: 3.793029
• Molar Refractivity: 60.8759 cm^3
• Polarizability: 21.787725 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%