4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene

C9H6F6 — CID 594359

IUPAC4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene
SMILESFC(F)(F)C1(C(F)(F)F)C=CC2C=CC21
InChIInChI=1S/C9H6F6/c10-8(11,12)7(9(13,14)15)4-3-5-1-2-6(5)7/h1-6H
InChIKeyIDDRYYAUVAHKLF-UHFFFAOYSA-N
MW228.14 g/mol
LogP3.47
Rot. Bonds

About 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene

4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene (PubChem CID 594359) has the molecular formula C9H6F6 and a molecular weight of 228.14 g/mol. Its IUPAC name is 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene.

Molecular Properties

Compound Name4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene
PubChem CID594359
Molecular FormulaC9H6F6
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene
SMILESFC(F)(F)C1(C(F)(F)F)C=CC2C=CC21
InChIInChI=1S/C9H6F6/c10-8(11,12)7(9(13,14)15)4-3-5-1-2-6(5)7/h1-6H
InChIKeyIDDRYYAUVAHKLF-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.47
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 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene?
The IUPAC name of 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene (CID 594359) is 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene.
What is the SMILES notation for 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene?
The canonical SMILES for 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene is FC(F)(F)C1(C(F)(F)F)C=CC2C=CC21.
What is the InChIKey of 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene?
The InChIKey is IDDRYYAUVAHKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6/c10-8(11,12)7(9(13,14)15)4-3-5-1-2-6(5)7/h1-6H.
What are the key properties of 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene?
4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene has a molecular weight of 228.14 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethyl)bicyclo[3.2.0]hepta-2,6-diene is sourced from PubChem (CID 594359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).