ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate

C18H15F6NO3 — CID 161046198

IUPACethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1
InChIInChI=1S/C18H15F6NO3/c1-3-27-15(26)11-4-9-14(25-10-11)28-13-7-5-12(6-8-13)17(21,22)18(23,24)16(2,19)20/h4-10H,3H2,1-2H3
InChIKeyUBNKQMXEUPYCOO-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.43
Rot. Bonds7

About ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate

ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate (PubChem CID 161046198) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
PubChem CID161046198
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC Nameethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1
InChIInChI=1S/C18H15F6NO3/c1-3-27-15(26)11-4-9-14(25-10-11)28-13-7-5-12(6-8-13)17(21,22)18(23,24)16(2,19)20/h4-10H,3H2,1-2H3
InChIKeyUBNKQMXEUPYCOO-UHFFFAOYSA-N
XLogP5.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 147220326
ethyl 6-[4-(2-methylbutan-2-yl)phenoxy]pyridine-3-carboxylate
CID 130434959
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
6-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-N-methylpyridine-3-carboxamide
CID 146305828
ethyl 6-[4-(methylaminomethyl)phenoxy]pyridine-3-carboxylate
CID 106486678
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 159342881
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
CID 158413383
ethyl 4-[[5-(2-hydroxyethyl)-2-pyridinyl]oxy]benzoate
CID 143813025
ethyl 6-[4-(1,3,4-oxadiazol-2-yl)phenoxy]pyridine-3-carboxylate
CID 31535631

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate (CID 161046198) is ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate is CCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1.
What is the InChIKey of ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is UBNKQMXEUPYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO3/c1-3-27-15(26)11-4-9-14(25-10-11)28-13-7-5-12(6-8-13)17(21,22)18(23,24)16(2,19)20/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 161046198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).