5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene

• ChemBase ID: 94720
• Molecular Formular: C9H8F6
• Molecular Mass: 230.1502392
• Monoisotopic Mass: 230.05301958
• SMILES: FC(C1C2CC(C1C(F)(F)F)C=C2)(F)F
• Canonical SMILES: FC(C1C2C=CC(C1C(F)(F)F)C2)(F)F
• InChI: InChI=1S/C9H8F6/c10-8(11,12)6-4-1-2-5(3-4)7(6)9(13,14)15/h1-2,4-7H,3H2
• InChIKey: ZGNJHKOQQSEQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
• Synonyms: 5,6-Bis(trifluoromethyl)bicyclo[2,2,1]hept-2-ene 98%

Database IDs

• MDL Number: MFCD07777021
• PubChem SID: 162081374
• PubChem CID: 21960477

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.099861
• LogD (pH = 7.4): 3.099861
• Log P: 3.099861
• Molar Refractivity: 42.2296 cm^3
• Polarizability: 14.815917 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant