6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene

C9H6F6O — CID 147299245

IUPAC6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2CC=CC1O2
InChIInChI=1S/C9H6F6O/c10-8(11,12)6-4-2-1-3-5(16-4)7(6)9(13,14)15/h1-2,4-5H,3H2
InChIKeyCVSRTDHBGHYWOF-UHFFFAOYSA-N
MW244.13 g/mol
LogP3.13
Rot. Bonds

About 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene

6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene (PubChem CID 147299245) has the molecular formula C9H6F6O and a molecular weight of 244.13 g/mol. Its IUPAC name is 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene.

Molecular Properties

Compound Name6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene
PubChem CID147299245
Molecular FormulaC9H6F6O
Molecular Weight244.13 g/mol
Exact Mass244.03
IUPAC Name6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2CC=CC1O2
InChIInChI=1S/C9H6F6O/c10-8(11,12)6-4-2-1-3-5(16-4)7(6)9(13,14)15/h1-2,4-5H,3H2
InChIKeyCVSRTDHBGHYWOF-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene?
The IUPAC name of 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene (CID 147299245) is 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene.
What is the SMILES notation for 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene?
The canonical SMILES for 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene is FC(F)(F)C1=C(C(F)(F)F)C2CC=CC1O2.
What is the InChIKey of 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene?
The InChIKey is CVSRTDHBGHYWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O/c10-8(11,12)6-4-2-1-3-5(16-4)7(6)9(13,14)15/h1-2,4-5H,3H2.
What are the key properties of 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene?
6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene has a molecular weight of 244.13 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene is sourced from PubChem (CID 147299245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).