3-ethynyl-4-fluorohexa-1,3,5-triene

C8H7F — CID 123323351

IUPAC3-ethynyl-4-fluorohexa-1,3,5-triene
SMILESC#CC(C=C)=C(F)C=C
InChIInChI=1S/C8H7F/c1-4-7(5-2)8(9)6-3/h1,5-6H,2-3H2
InChIKeyMZFISOPMYQFKCK-UHFFFAOYSA-N
MW122.14 g/mol
LogP2.22
Rot. Bonds2

About 3-ethynyl-4-fluorohexa-1,3,5-triene

3-ethynyl-4-fluorohexa-1,3,5-triene (PubChem CID 123323351) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is 3-ethynyl-4-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name3-ethynyl-4-fluorohexa-1,3,5-triene
PubChem CID123323351
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name3-ethynyl-4-fluorohexa-1,3,5-triene
SMILESC#CC(C=C)=C(F)C=C
InChIInChI=1S/C8H7F/c1-4-7(5-2)8(9)6-3/h1,5-6H,2-3H2
InChIKeyMZFISOPMYQFKCK-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 52.22
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

(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(3Z)-3-ethynyl-4-fluoropenta-1,3-diene
CID 144826031
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
CID 167021732
(2E,4E,8E)-5-ethenyl-3-fluoro-8-methyldeca-2,4,8-trien-6-yne
CID 171074942
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 177135494
3,4-Diethynylhexa-1,3,5-triene
CID 91477623
3-Ethynylhexa-1,3,5-triene
CID 123146303
Ethene;3-ethynyl-4-methylpenta-1,3-diene
CID 142429216
(3E)-3-ethynylhexa-1,3,5-triene
CID 142490288
3-Hexa-4,5-dien-1-yn-3-ylidenecyclopropene
CID 85914089
(3E)-3,4-diethynylhexa-1,3,5-triene
CID 101157074
3-Ethynyl-4-methylpenta-1,3-diene
CID 142429217

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-fluorohexa-1,3,5-triene?
The IUPAC name of 3-ethynyl-4-fluorohexa-1,3,5-triene (CID 123323351) is 3-ethynyl-4-fluorohexa-1,3,5-triene.
What is the SMILES notation for 3-ethynyl-4-fluorohexa-1,3,5-triene?
The canonical SMILES for 3-ethynyl-4-fluorohexa-1,3,5-triene is C#CC(C=C)=C(F)C=C.
What is the InChIKey of 3-ethynyl-4-fluorohexa-1,3,5-triene?
The InChIKey is MZFISOPMYQFKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F/c1-4-7(5-2)8(9)6-3/h1,5-6H,2-3H2.
What are the key properties of 3-ethynyl-4-fluorohexa-1,3,5-triene?
3-ethynyl-4-fluorohexa-1,3,5-triene has a molecular weight of 122.14 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-fluorohexa-1,3,5-triene is sourced from PubChem (CID 123323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).