1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene

C13H16F2O3 — CID 44552226

IUPAC1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene
SMILESCOCCOCOC(=C(F)F)c1ccccc1C
InChIInChI=1S/C13H16F2O3/c1-10-5-3-4-6-11(10)12(13(14)15)18-9-17-8-7-16-2/h3-6H,7-9H2,1-2H3
InChIKeyFKZHQUNFOVHFBI-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.20
Rot. Bonds7

About 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene

1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene (PubChem CID 44552226) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene
PubChem CID44552226
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene
SMILESCOCCOCOC(=C(F)F)c1ccccc1C
InChIInChI=1S/C13H16F2O3/c1-10-5-3-4-6-11(10)12(13(14)15)18-9-17-8-7-16-2/h3-6H,7-9H2,1-2H3
InChIKeyFKZHQUNFOVHFBI-UHFFFAOYSA-N
XLogP3.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene?
The IUPAC name of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene (CID 44552226) is 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene.
What is the SMILES notation for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene?
The canonical SMILES for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene is COCCOCOC(=C(F)F)c1ccccc1C.
What is the InChIKey of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene?
The InChIKey is FKZHQUNFOVHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-10-5-3-4-6-11(10)12(13(14)15)18-9-17-8-7-16-2/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene?
1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene has a molecular weight of 258.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene is sourced from PubChem (CID 44552226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).