5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene

C9H12F2O — CID 123684588

IUPAC5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene
SMILESCCC1=C(C(F)F)C2CC2OC1
InChIInChI=1S/C9H12F2O/c1-2-5-4-12-7-3-6(7)8(5)9(10)11/h6-7,9H,2-4H2,1H3
InChIKeyVUDQXYCANXGTAI-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.38
Rot. Bonds2

About 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene

5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene (PubChem CID 123684588) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene
PubChem CID123684588
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene
SMILESCCC1=C(C(F)F)C2CC2OC1
InChIInChI=1S/C9H12F2O/c1-2-5-4-12-7-3-6(7)8(5)9(10)11/h6-7,9H,2-4H2,1H3
InChIKeyVUDQXYCANXGTAI-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-Difluoro-2,3,4,5-tetramethyl-2,3-dihydropyran
CID 118643064
(2R)-5-fluoro-2-methyl-4-propan-2-yl-3,6-dihydro-2H-pyran
CID 176585478
(6R)-5-fluoro-6-methyl-4-propan-2-yl-3,6-dihydro-2H-pyran
CID 176585482
(2S)-5-fluoro-2-methyl-4-propan-2-yl-3,6-dihydro-2H-pyran
CID 176585506
(6S)-5-fluoro-6-methyl-4-propan-2-yl-3,6-dihydro-2H-pyran
CID 176585508

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene?
The IUPAC name of 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene (CID 123684588) is 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene is CCC1=C(C(F)F)C2CC2OC1.
What is the InChIKey of 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene?
The InChIKey is VUDQXYCANXGTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-2-5-4-12-7-3-6(7)8(5)9(10)11/h6-7,9H,2-4H2,1H3.
What are the key properties of 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene?
5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene has a molecular weight of 174.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-ethyl-2-oxabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 123684588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).