3-ethynyl-2-fluorohexa-2,4-diene

C8H9F — CID 123649970

IUPAC3-ethynyl-2-fluorohexa-2,4-diene
SMILESC#CC(C=CC)=C(C)F
InChIInChI=1S/C8H9F/c1-4-6-8(5-2)7(3)9/h2,4,6H,1,3H3
InChIKeyCKUDDBWJCXOCBO-UHFFFAOYSA-N
MW124.16 g/mol
LogP2.44
Rot. Bonds1

About 3-ethynyl-2-fluorohexa-2,4-diene

3-ethynyl-2-fluorohexa-2,4-diene (PubChem CID 123649970) has the molecular formula C8H9F and a molecular weight of 124.16 g/mol. Its IUPAC name is 3-ethynyl-2-fluorohexa-2,4-diene.

Molecular Properties

Compound Name3-ethynyl-2-fluorohexa-2,4-diene
PubChem CID123649970
Molecular FormulaC8H9F
Molecular Weight124.16 g/mol
Exact Mass124.07
IUPAC Name3-ethynyl-2-fluorohexa-2,4-diene
SMILESC#CC(C=CC)=C(C)F
InChIInChI=1S/C8H9F/c1-4-6-8(5-2)7(3)9/h2,4,6H,1,3H3
InChIKeyCKUDDBWJCXOCBO-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5E)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 13757540
(5Z)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 134992749
2-Methylhexa-1,3-dien-5-yne
CID 91427979
(3Z,5Z)-5-fluoro-4,6-dimethylocta-1,3,5-triene
CID 88067904
(3Z,5E)-5-fluoro-4-methylhepta-1,3,5-triene
CID 88236015
(4Z,6Z)-3-fluoro-6-methylocta-1,2,4,6-tetraene
CID 88236706
(3Z,5Z)-7-fluoro-4-methylhepta-3,5-dien-1-yne
CID 88254572
(3E,5Z)-3-fluoro-2-methylhepta-1,3,5-triene
CID 88274156
(3E,5Z)-4-fluoro-6-methylocta-1,3,5-triene
CID 88560705
(3Z,5E)-5-fluoro-2-methylhepta-1,3,5-triene
CID 88573894
(3Z,5E)-6-fluoro-5-methylhepta-1,3,5-triene
CID 88594562
(1E,3Z,5Z)-1-fluoro-5-methylhepta-1,3,5-triene
CID 88860448

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-fluorohexa-2,4-diene?
The IUPAC name of 3-ethynyl-2-fluorohexa-2,4-diene (CID 123649970) is 3-ethynyl-2-fluorohexa-2,4-diene.
What is the SMILES notation for 3-ethynyl-2-fluorohexa-2,4-diene?
The canonical SMILES for 3-ethynyl-2-fluorohexa-2,4-diene is C#CC(C=CC)=C(C)F.
What is the InChIKey of 3-ethynyl-2-fluorohexa-2,4-diene?
The InChIKey is CKUDDBWJCXOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F/c1-4-6-8(5-2)7(3)9/h2,4,6H,1,3H3.
What are the key properties of 3-ethynyl-2-fluorohexa-2,4-diene?
3-ethynyl-2-fluorohexa-2,4-diene has a molecular weight of 124.16 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-fluorohexa-2,4-diene is sourced from PubChem (CID 123649970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).