1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C9H6F6O — CID 13294464

IUPAC1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3
InChIKeyBOPHVNCSUPCSMC-UHFFFAOYSA-N
MW244.13 g/mol
LogP3.13
Rot. Bonds

About 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 13294464) has the molecular formula C9H6F6O and a molecular weight of 244.13 g/mol. Its IUPAC name is 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID13294464
Molecular FormulaC9H6F6O
Molecular Weight244.13 g/mol
Exact Mass244.03
IUPAC Name1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3
InChIKeyBOPHVNCSUPCSMC-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 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 13294464) is 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is CC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F.
What is the InChIKey of 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BOPHVNCSUPCSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3.
What are the key properties of 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-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 1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 13294464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).