4-chloro-3-fluoro-6-methylideneocta-2,4-diene

C9H12ClF — CID 123740579

IUPAC4-chloro-3-fluoro-6-methylideneocta-2,4-diene
SMILESC=C(C=C(Cl)C(F)=CC)CC
InChIInChI=1S/C9H12ClF/c1-4-7(3)6-8(10)9(11)5-2/h5-6H,3-4H2,1-2H3
InChIKeyZIMFMHJRNJGSBR-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.95
Rot. Bonds3

About 4-chloro-3-fluoro-6-methylideneocta-2,4-diene

4-chloro-3-fluoro-6-methylideneocta-2,4-diene (PubChem CID 123740579) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is 4-chloro-3-fluoro-6-methylideneocta-2,4-diene.

Molecular Properties

Compound Name4-chloro-3-fluoro-6-methylideneocta-2,4-diene
PubChem CID123740579
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name4-chloro-3-fluoro-6-methylideneocta-2,4-diene
SMILESC=C(C=C(Cl)C(F)=CC)CC
InChIInChI=1S/C9H12ClF/c1-4-7(3)6-8(10)9(11)5-2/h5-6H,3-4H2,1-2H3
InChIKeyZIMFMHJRNJGSBR-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-6-methylideneocta-2,4-diene?
The IUPAC name of 4-chloro-3-fluoro-6-methylideneocta-2,4-diene (CID 123740579) is 4-chloro-3-fluoro-6-methylideneocta-2,4-diene.
What is the SMILES notation for 4-chloro-3-fluoro-6-methylideneocta-2,4-diene?
The canonical SMILES for 4-chloro-3-fluoro-6-methylideneocta-2,4-diene is C=C(C=C(Cl)C(F)=CC)CC.
What is the InChIKey of 4-chloro-3-fluoro-6-methylideneocta-2,4-diene?
The InChIKey is ZIMFMHJRNJGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF/c1-4-7(3)6-8(10)9(11)5-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-3-fluoro-6-methylideneocta-2,4-diene?
4-chloro-3-fluoro-6-methylideneocta-2,4-diene has a molecular weight of 174.65 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-6-methylideneocta-2,4-diene is sourced from PubChem (CID 123740579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).