2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C10H9F3O — CID 86735270

IUPAC2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C=CCC1=CC=CC2OC12
InChIInChI=1S/C10H9F3O/c11-10(12,13)6-2-4-7-3-1-5-8-9(7)14-8/h1-3,5-6,8-9H,4H2
InChIKeyIKGDAIKRTYQLIA-UHFFFAOYSA-N
MW202.17 g/mol
LogP2.76
Rot. Bonds2

About 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 86735270) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID86735270
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C=CCC1=CC=CC2OC12
InChIInChI=1S/C10H9F3O/c11-10(12,13)6-2-4-7-3-1-5-8-9(7)14-8/h1-3,5-6,8-9H,4H2
InChIKeyIKGDAIKRTYQLIA-UHFFFAOYSA-N
XLogP2.76
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 86735270) is 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is FC(F)(F)C=CCC1=CC=CC2OC12.
What is the InChIKey of 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is IKGDAIKRTYQLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c11-10(12,13)6-2-4-7-3-1-5-8-9(7)14-8/h1-3,5-6,8-9H,4H2.
What are the key properties of 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 202.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobut-2-enyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 86735270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).