1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

C16H15F11O2 — CID 156764273

IUPAC1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
SMILESCCOc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C16H15F11O2/c1-3-29-10-6-4-5-9(7-10)11(28-2)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h4-7,11H,3,8H2,1-2H3
InChIKeyCIBBEYLGXLFHTH-UHFFFAOYSA-N
MW448.27 g/mol
LogP6.27
Rot. Bonds9

About 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (PubChem CID 156764273) has the molecular formula C16H15F11O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
PubChem CID156764273
Molecular FormulaC16H15F11O2
Molecular Weight448.27 g/mol
Exact Mass448.09
IUPAC Name1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
SMILESCCOc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C16H15F11O2/c1-3-29-10-6-4-5-9(7-10)11(28-2)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h4-7,11H,3,8H2,1-2H3
InChIKeyCIBBEYLGXLFHTH-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 56.27
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-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
1-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
CID 156764295
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
CID 156763112
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The IUPAC name of 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (CID 156764273) is 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.
What is the SMILES notation for 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The canonical SMILES for 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene is CCOc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The InChIKey is CIBBEYLGXLFHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F11O2/c1-3-29-10-6-4-5-9(7-10)11(28-2)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene has a molecular weight of 448.27 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene is sourced from PubChem (CID 156764273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).