(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne

C8H7F — CID 177135494

IUPAC(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
SMILESC#CC(=C)/C=C(/F)C=C
InChIInChI=1S/C8H7F/c1-4-7(3)6-8(9)5-2/h1,5-6H,2-3H2/b8-6+
InChIKeyJTDODFWBKSFQLD-SOFGYWHQSA-N
MW122.14 g/mol
LogP2.22
Rot. Bonds2

About (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne

(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne (PubChem CID 177135494) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
PubChem CID177135494
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
SMILESC#CC(=C)/C=C(/F)C=C
InChIInChI=1S/C8H7F/c1-4-7(3)6-8(9)5-2/h1,5-6H,2-3H2/b8-6+
InChIKeyJTDODFWBKSFQLD-SOFGYWHQSA-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

2-Ethynylcyclopentadiene
CID 15347748
1-Fluorophenylacetylene
CID 86659357
(3Z,5Z)-7-fluoro-4-methylhepta-3,5-dien-1-yne
CID 88254572
(4Z,6E)-4-ethynyl-7-fluoroocta-1,4,6-triene
CID 89419046
2-Ethynyl-5-fluorocyclohexa-1,3-diene
CID 91217887
2-Fluoro-5-methylocta-1,3,5-trien-7-yne
CID 91507482
(3Z,5E)-7-methylidene-5-(trifluoromethyl)nona-3,5-dien-1,8-diyne
CID 121460360
3-Ethynyl-4-fluorohexa-1,3,5-triene
CID 123323351
1-Ethynyl-4-fluorocyclohexa-1,3-diene
CID 123384925
3-Ethynyl-2-fluorohexa-2,4-diene
CID 123649970
(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
CID 129131780
(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne
CID 129140578

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne?
The IUPAC name of (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne (CID 177135494) is (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne.
What is the SMILES notation for (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne?
The canonical SMILES for (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne is C#CC(=C)/C=C(/F)C=C.
What is the InChIKey of (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne?
The InChIKey is JTDODFWBKSFQLD-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H7F/c1-4-7(3)6-8(9)5-2/h1,5-6H,2-3H2/b8-6+.
What are the key properties of (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne?
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne 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 (3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne is sourced from PubChem (CID 177135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).