1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene

C₁₁H₁₂F₂O — CID 123709706

About 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene

1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene (PubChem CID 123709706) has the molecular formula C₁₁H₁₂F₂O and a molecular weight of 198.21 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene.

Molecular Properties

• Compound Name: 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
• PubChem CID: 123709706
• Molecular Formula: C₁₁H₁₂F₂O
• Molecular Weight: 198.21 g/mol
• Exact Mass: 198.09
• IUPAC Name: 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
• SMILES: C#CCOC(C=CC)=C(F)C(C)=CF
• InChI: InChI=1S/C11H12F2O/c1-4-6-10(14-7-5-2)11(13)9(3)8-12/h2,4,6,8H,7H2,1,3H3
• InChIKey: MOUBZDLLYROFNE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.21
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene?

The IUPAC name of 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene (CID 123709706) is 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene.

What is the SMILES notation for 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene?

The canonical SMILES for 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene is C#CCOC(C=CC)=C(F)C(C)=CF.

What is the InChIKey of 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene?

The InChIKey is MOUBZDLLYROFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-4-6-10(14-7-5-2)11(13)9(3)8-12/h2,4,6,8H,7H2,1,3H3.

What are the key properties of 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene?

1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene has a molecular weight of 198.21 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene is sourced from PubChem (CID 123709706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123709706 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.