1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene

C13H15F5O2 — CID 156764387

IUPAC1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
SMILESCCOc1ccccc1C(CC(F)(F)C(F)(F)F)OC
InChIInChI=1S/C13H15F5O2/c1-3-20-10-7-5-4-6-9(10)11(19-2)8-12(14,15)13(16,17)18/h4-7,11H,3,8H2,1-2H3
InChIKeyWYZIZBUMCFOIAS-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.36
Rot. Bonds6

About 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene

1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene (PubChem CID 156764387) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
PubChem CID156764387
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Name1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
SMILESCCOc1ccccc1C(CC(F)(F)C(F)(F)F)OC
InChIInChI=1S/C13H15F5O2/c1-3-20-10-7-5-4-6-9(10)11(19-2)8-12(14,15)13(16,17)18/h4-7,11H,3,8H2,1-2H3
InChIKeyWYZIZBUMCFOIAS-UHFFFAOYSA-N
XLogP4.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765471
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329
1-[(2-methylpropan-2-yl)oxy]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156763785
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
2-bromo-1-(2-ethoxyphenyl)-2,2-difluoroethanol
CID 107140033
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159
1-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 139967229

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The IUPAC name of 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene (CID 156764387) is 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene.
What is the SMILES notation for 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The canonical SMILES for 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene is CCOc1ccccc1C(CC(F)(F)C(F)(F)F)OC.
What is the InChIKey of 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The InChIKey is WYZIZBUMCFOIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O2/c1-3-20-10-7-5-4-6-9(10)11(19-2)8-12(14,15)13(16,17)18/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene has a molecular weight of 298.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene is sourced from PubChem (CID 156764387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).