1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene

C10H11FO+2 — CID 144690795

IUPAC1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene
SMILESC=C(F)C1=C[CH+]C(OCC)=C[CH+]1
InChIInChI=1S/C10H11FO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,2-3H2,1H3/q+2
InChIKeyVSYBNHNFUMQGLF-UHFFFAOYSA-N
MW166.19 g/mol
LogP2.74
Rot. Bonds3

About 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene

1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene (PubChem CID 144690795) has the molecular formula C10H11FO+2 and a molecular weight of 166.19 g/mol. Its IUPAC name is 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene
PubChem CID144690795
Molecular FormulaC10H11FO+2
Molecular Weight166.19 g/mol
Exact Mass166.08
IUPAC Name1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene
SMILESC=C(F)C1=C[CH+]C(OCC)=C[CH+]1
InChIInChI=1S/C10H11FO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,2-3H2,1H3/q+2
InChIKeyVSYBNHNFUMQGLF-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene?
The IUPAC name of 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene (CID 144690795) is 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene is C=C(F)C1=C[CH+]C(OCC)=C[CH+]1.
What is the InChIKey of 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene?
The InChIKey is VSYBNHNFUMQGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,2-3H2,1H3/q+2.
What are the key properties of 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene?
1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene has a molecular weight of 166.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(1-fluoroethenyl)cyclohexa-1,4-diene is sourced from PubChem (CID 144690795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).