3-fluoro-2,5-dimethylhexa-2,4-diene

C8H13F — CID 13397637

IUPAC3-fluoro-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=CC(F)=C(C)C
InChIInChI=1S/C8H13F/c1-6(2)5-8(9)7(3)4/h5H,1-4H3
InChIKeyFXVBARYOUBBHJK-UHFFFAOYSA-N
MW128.19 g/mol
LogP3.22
Rot. Bonds1

About 3-fluoro-2,5-dimethylhexa-2,4-diene

3-fluoro-2,5-dimethylhexa-2,4-diene (PubChem CID 13397637) has the molecular formula C8H13F and a molecular weight of 128.19 g/mol. Its IUPAC name is 3-fluoro-2,5-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name3-fluoro-2,5-dimethylhexa-2,4-diene
PubChem CID13397637
Molecular FormulaC8H13F
Molecular Weight128.19 g/mol
Exact Mass128.10
IUPAC Name3-fluoro-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=CC(F)=C(C)C
InChIInChI=1S/C8H13F/c1-6(2)5-8(9)7(3)4/h5H,1-4H3
InChIKeyFXVBARYOUBBHJK-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 53.22
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 3-fluoro-2,5-dimethylhexa-2,4-diene?
The IUPAC name of 3-fluoro-2,5-dimethylhexa-2,4-diene (CID 13397637) is 3-fluoro-2,5-dimethylhexa-2,4-diene.
What is the SMILES notation for 3-fluoro-2,5-dimethylhexa-2,4-diene?
The canonical SMILES for 3-fluoro-2,5-dimethylhexa-2,4-diene is CC(C)=CC(F)=C(C)C.
What is the InChIKey of 3-fluoro-2,5-dimethylhexa-2,4-diene?
The InChIKey is FXVBARYOUBBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F/c1-6(2)5-8(9)7(3)4/h5H,1-4H3.
What are the key properties of 3-fluoro-2,5-dimethylhexa-2,4-diene?
3-fluoro-2,5-dimethylhexa-2,4-diene has a molecular weight of 128.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,5-dimethylhexa-2,4-diene is sourced from PubChem (CID 13397637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).