1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H11FO2 — CID 86584814

IUPAC1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC(F)OC12C=CC=CC1O2
InChIInChI=1S/C9H11FO2/c1-2-8(10)12-9-6-4-3-5-7(9)11-9/h3-8H,2H2,1H3
InChIKeySGHHABMTJZZYSM-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.93
Rot. Bonds3

About 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 86584814) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID86584814
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC(F)OC12C=CC=CC1O2
InChIInChI=1S/C9H11FO2/c1-2-8(10)12-9-6-4-3-5-7(9)11-9/h3-8H,2H2,1H3
InChIKeySGHHABMTJZZYSM-UHFFFAOYSA-N
XLogP1.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 86584814) is 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene is CCC(F)OC12C=CC=CC1O2.
What is the InChIKey of 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is SGHHABMTJZZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-2-8(10)12-9-6-4-3-5-7(9)11-9/h3-8H,2H2,1H3.
What are the key properties of 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 170.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoropropoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 86584814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).