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

C9H9F3O3 — CID 162536359

IUPAC[4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
SMILESOCC12C=CC(CO)(O1)C(C(F)(F)F)=C2
InChIInChI=1S/C9H9F3O3/c10-9(11,12)6-3-7(4-13)1-2-8(6,5-14)15-7/h1-3,13-14H,4-5H2
InChIKeySEDGCHUKXBEVIU-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.54
Rot. Bonds2

About [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol

[4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol (PubChem CID 162536359) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
PubChem CID162536359
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name[4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol
SMILESOCC12C=CC(CO)(O1)C(C(F)(F)F)=C2
InChIInChI=1S/C9H9F3O3/c10-9(11,12)6-3-7(4-13)1-2-8(6,5-14)15-7/h1-3,13-14H,4-5H2
InChIKeySEDGCHUKXBEVIU-UHFFFAOYSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The IUPAC name of [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol (CID 162536359) is [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol.
What is the SMILES notation for [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The canonical SMILES for [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol is OCC12C=CC(CO)(O1)C(C(F)(F)F)=C2.
What is the InChIKey of [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
The InChIKey is SEDGCHUKXBEVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c10-9(11,12)6-3-7(4-13)1-2-8(6,5-14)15-7/h1-3,13-14H,4-5H2.
What are the key properties of [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol?
[4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol has a molecular weight of 222.16 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methanol is sourced from PubChem (CID 162536359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).