2,2,2-trifluoroethyl 2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 281053
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO2/c12-11(13,14)7-17-10(16)15-6-5-8-3-1-2-4-9(8)15/h1-4H,5-7H2
• InChIKey: CJGSHZBUKLAXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2,3-dihydroindole-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl indoline-1-carboxylate

Database IDs

• MDL Number: MFCD11099797
• PubChem SID: 180666584
• PubChem CID: 39871424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6892982
• LogD (pH = 7.4): 2.6892982
• Log P: 2.6892982
• Molar Refractivity: 54.4202 cm^3
• Polarizability: 20.125992 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%