5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 66095
• Molecular Formular: C11H11F3
• Molecular Mass: 200.2002496
• Monoisotopic Mass: 200.08128501
• SMILES: C1CCCc2c(cccc12)C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1CCCC2)(F)F
• InChI: InChI=1S/C11H11F3/c12-11(13,14)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2
• InChIKey: WRARIAWAMPJVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene
• Synonyms: 5-(Trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

Database IDs

• MDL Number: MFCD14525535
• PubChem SID: 162031834
• PubChem CID: 45790974

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3033485
• LogD (pH = 7.4): 4.3033485
• Log P: 4.3033485
• Molar Refractivity: 49.5139 cm^3
• Polarizability: 17.858227 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%