4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene

C7H8ClFO — CID 123274543

IUPAC4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene
SMILESC=CC(Cl)=C(OC)C(=C)F
InChIInChI=1S/C7H8ClFO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2H2,3H3
InChIKeyUXGLFFKDIBXEKD-UHFFFAOYSA-N
MW162.59 g/mol
LogP2.75
Rot. Bonds3

About 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene

4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene (PubChem CID 123274543) has the molecular formula C7H8ClFO and a molecular weight of 162.59 g/mol. Its IUPAC name is 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene
PubChem CID123274543
Molecular FormulaC7H8ClFO
Molecular Weight162.59 g/mol
Exact Mass162.02
IUPAC Name4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene
SMILESC=CC(Cl)=C(OC)C(=C)F
InChIInChI=1S/C7H8ClFO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2H2,3H3
InChIKeyUXGLFFKDIBXEKD-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene?
The IUPAC name of 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene (CID 123274543) is 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene.
What is the SMILES notation for 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene?
The canonical SMILES for 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene is C=CC(Cl)=C(OC)C(=C)F.
What is the InChIKey of 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene?
The InChIKey is UXGLFFKDIBXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2H2,3H3.
What are the key properties of 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene?
4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene has a molecular weight of 162.59 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-3-methoxyhexa-1,3,5-triene is sourced from PubChem (CID 123274543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).