3-fluoro-2-methylhexa-1,3,5-triene

C7H9F — CID 91053893

IUPAC3-fluoro-2-methylhexa-1,3,5-triene
SMILESC=CC=C(F)C(=C)C
InChIInChI=1S/C7H9F/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3
InChIKeyMJVRJOIFZCFFAQ-UHFFFAOYSA-N
MW112.15 g/mol
LogP2.60
Rot. Bonds2

About 3-fluoro-2-methylhexa-1,3,5-triene

3-fluoro-2-methylhexa-1,3,5-triene (PubChem CID 91053893) has the molecular formula C7H9F and a molecular weight of 112.15 g/mol. Its IUPAC name is 3-fluoro-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name3-fluoro-2-methylhexa-1,3,5-triene
PubChem CID91053893
Molecular FormulaC7H9F
Molecular Weight112.15 g/mol
Exact Mass112.07
IUPAC Name3-fluoro-2-methylhexa-1,3,5-triene
SMILESC=CC=C(F)C(=C)C
InChIInChI=1S/C7H9F/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3
InChIKeyMJVRJOIFZCFFAQ-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 52.60
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-methylhexa-1,3,5-triene?
The IUPAC name of 3-fluoro-2-methylhexa-1,3,5-triene (CID 91053893) is 3-fluoro-2-methylhexa-1,3,5-triene.
What is the SMILES notation for 3-fluoro-2-methylhexa-1,3,5-triene?
The canonical SMILES for 3-fluoro-2-methylhexa-1,3,5-triene is C=CC=C(F)C(=C)C.
What is the InChIKey of 3-fluoro-2-methylhexa-1,3,5-triene?
The InChIKey is MJVRJOIFZCFFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3.
What are the key properties of 3-fluoro-2-methylhexa-1,3,5-triene?
3-fluoro-2-methylhexa-1,3,5-triene has a molecular weight of 112.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylhexa-1,3,5-triene is sourced from PubChem (CID 91053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).