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

C11H12F2O — CID 123709706

IUPAC1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
SMILESC#CCOC(C=CC)=C(F)C(C)=CF
InChIInChI=1S/C11H12F2O/c1-4-6-10(14-7-5-2)11(13)9(3)8-12/h2,4,6,8H,7H2,1,3H3
InChIKeyMOUBZDLLYROFNE-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.27
Rot. Bonds4

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 Name1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
PubChem CID123709706
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name1,3-difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
SMILESC#CCOC(C=CC)=C(F)C(C)=CF
InChIInChI=1S/C11H12F2O/c1-4-6-10(14-7-5-2)11(13)9(3)8-12/h2,4,6,8H,7H2,1,3H3
InChIKeyMOUBZDLLYROFNE-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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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).