5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

C9H11F3O — CID 163563049

IUPAC5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCOC1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C9H11F3O/c1-2-13-9(12)7-4-3-6(5-7)8(9,10)11/h3-4,6-7H,2,5H2,1H3
InChIKeyFSWPWIOMISFVNT-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.53
Rot. Bonds2

About 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (PubChem CID 163563049) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
PubChem CID163563049
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCOC1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C9H11F3O/c1-2-13-9(12)7-4-3-6(5-7)8(9,10)11/h3-4,6-7H,2,5H2,1H3
InChIKeyFSWPWIOMISFVNT-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (CID 163563049) is 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is CCOC1(F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is FSWPWIOMISFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-2-13-9(12)7-4-3-6(5-7)8(9,10)11/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 192.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 163563049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).