[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol

C9H6F6O2 — CID 85158381

IUPAC[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
SMILESOCC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O2/c10-8(11,12)5-4-1-2-7(3-16,17-4)6(5)9(13,14)15/h1-2,4,16H,3H2
InChIKeyVGWMUWNEKIAEDW-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.11
Rot. Bonds1

About [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol

[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol (PubChem CID 85158381) has the molecular formula C9H6F6O2 and a molecular weight of 260.13 g/mol. Its IUPAC name is [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
PubChem CID85158381
Molecular FormulaC9H6F6O2
Molecular Weight260.13 g/mol
Exact Mass260.03
IUPAC Name[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
SMILESOCC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O2/c10-8(11,12)5-4-1-2-7(3-16,17-4)6(5)9(13,14)15/h1-2,4,16H,3H2
InChIKeyVGWMUWNEKIAEDW-UHFFFAOYSA-N
XLogP2.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The IUPAC name of [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol (CID 85158381) is [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol.
What is the SMILES notation for [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The canonical SMILES for [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol is OCC12C=CC(O1)C(C(F)(F)F)=C2C(F)(F)F.
What is the InChIKey of [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The InChIKey is VGWMUWNEKIAEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O2/c10-8(11,12)5-4-1-2-7(3-16,17-4)6(5)9(13,14)15/h1-2,4,16H,3H2.
What are the key properties of [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
[2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol has a molecular weight of 260.13 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol is sourced from PubChem (CID 85158381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).