2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

C9H6F6 — CID 594623

IUPAC2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C9H6F6/c10-8(11,12)6-4-1-2-5(3-4)7(6)9(13,14)15/h1-2,4-5H,3H2
InChIKeyIXYRIJMHJORGEM-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.61
Rot. Bonds

About 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 594623) has the molecular formula C9H6F6 and a molecular weight of 228.13 g/mol. Its IUPAC name is 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID594623
Molecular FormulaC9H6F6
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2C=CC1C2
InChIInChI=1S/C9H6F6/c10-8(11,12)6-4-1-2-5(3-4)7(6)9(13,14)15/h1-2,4-5H,3H2
InChIKeyIXYRIJMHJORGEM-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 594623) is 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=C(C(F)(F)F)C2C=CC1C2.
What is the InChIKey of 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is IXYRIJMHJORGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6/c10-8(11,12)6-4-1-2-5(3-4)7(6)9(13,14)15/h1-2,4-5H,3H2.
What are the key properties of 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 228.13 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).