ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate

C19H13F17O2 — CID 15062347

IUPACethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H13F17O2/c1-3-38-11(37)8(2)9-4-6-10(7-5-9)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-8H,3H2,1-2H3
InChIKeyHEFQOWCWZKZTIU-UHFFFAOYSA-N
MW596.28 g/mol
LogP7.82
Rot. Bonds10

About ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate

ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate (PubChem CID 15062347) has the molecular formula C19H13F17O2 and a molecular weight of 596.28 g/mol. Its IUPAC name is ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
PubChem CID15062347
Molecular FormulaC19H13F17O2
Molecular Weight596.28 g/mol
Exact Mass596.06
IUPAC Nameethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H13F17O2/c1-3-38-11(37)8(2)9-4-6-10(7-5-9)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-8H,3H2,1-2H3
InChIKeyHEFQOWCWZKZTIU-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.28
LogP ≤ 57.82
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

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CID 66702388
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CID 14891800
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate (CID 15062347) is ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate?
The InChIKey is HEFQOWCWZKZTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F17O2/c1-3-38-11(37)8(2)9-4-6-10(7-5-9)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate?
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate has a molecular weight of 596.28 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate is sourced from PubChem (CID 15062347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).