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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Related Compounds

2,3-Bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 13294463
1-Methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 13294464
(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10586348
5,6-Bis(difluoromethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135005108
2-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 20679312
5-(Difluoromethoxy)-2-fluoro-6-methylidenecyclohexa-1,3-diene
CID 123228401
3-(1,2,2,2-Tetrafluoroethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 140998007
2-Methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 143700753
1-Fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 173207252
(1S,6R)-7-(trifluoromethyl)-11-oxatricyclo[4.2.2.12,5]undeca-3,7,9-triene
CID 9990811
(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10704612
4-Methylidene-5-(2,2,2-trifluoroethoxy)cyclohexene
CID 15808738

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).