ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate

C11H8F7NO2 — CID 125473083

IUPACethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C11H8F7NO2/c1-2-21-8(20)6-3-4-7(19-5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,2H2,1H3
InChIKeyOAIGYRUBDFKAAL-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.55
Rot. Bonds4

About ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate

ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate (PubChem CID 125473083) has the molecular formula C11H8F7NO2 and a molecular weight of 319.18 g/mol. Its IUPAC name is ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate
PubChem CID125473083
Molecular FormulaC11H8F7NO2
Molecular Weight319.18 g/mol
Exact Mass319.04
IUPAC Nameethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C11H8F7NO2/c1-2-21-8(20)6-3-4-7(19-5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,2H2,1H3
InChIKeyOAIGYRUBDFKAAL-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate (CID 125473083) is ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1.
What is the InChIKey of ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate?
The InChIKey is OAIGYRUBDFKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO2/c1-2-21-8(20)6-3-4-7(19-5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate?
ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate has a molecular weight of 319.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate is sourced from PubChem (CID 125473083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).