5-(2,2,2-trifluoroethyl)-octahydro-1-benzofuran

• ChemBase ID: 32014
• Molecular Formular: C10H15F3O
• Molecular Mass: 208.2207096
• Monoisotopic Mass: 208.10749976
• SMILES: O1CCC2C1CCC(C2)CC(F)(F)F
• Canonical SMILES: FC(CC1CCC2C(C1)CCO2)(F)F
• InChI: InChI=1S/C10H15F3O/c11-10(12,13)6-7-1-2-9-8(5-7)3-4-14-9/h7-9H,1-6H2
• InChIKey: GVSILLCOBOUFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2,2-trifluoroethyl)-octahydro-1-benzofuran
• IUPAC Traditional name: 5-(2,2,2-trifluoroethyl)-octahydro-1-benzofuran
• Synonyms: 5-(2,2,2-Trifluoroethyl)octahydrobenzofuran

Database IDs

• MDL Number: MFCD11226646
• PubChem SID: 160995321
• PubChem CID: 45790584

CALCULATED PROPERTIES

• Molar Refractivity: 46.6996 cm^3
• Polarizability: 17.746033 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7370093
• LogD (pH = 7.4): 2.7370093
• Log P: 2.7370093

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%