ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate

C8H7F6NO2 — CID 151953066

IUPACethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H7F6NO2/c1-2-17-5(16)15-4-3-6(9,10)7(11,12)8(15,13)14/h3-4H,2H2,1H3
InChIKeyTXBOGOPJXOFTFI-UHFFFAOYSA-N
MW263.14 g/mol
LogP2.84
Rot. Bonds1

About ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate

ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate (PubChem CID 151953066) has the molecular formula C8H7F6NO2 and a molecular weight of 263.14 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate
PubChem CID151953066
Molecular FormulaC8H7F6NO2
Molecular Weight263.14 g/mol
Exact Mass263.04
IUPAC Nameethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H7F6NO2/c1-2-17-5(16)15-4-3-6(9,10)7(11,12)8(15,13)14/h3-4H,2H2,1H3
InChIKeyTXBOGOPJXOFTFI-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate?
The IUPAC name of ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate (CID 151953066) is ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate.
What is the SMILES notation for ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate?
The canonical SMILES for ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate is CCOC(=O)N1C=CC(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate?
The InChIKey is TXBOGOPJXOFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6NO2/c1-2-17-5(16)15-4-3-6(9,10)7(11,12)8(15,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate?
ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate has a molecular weight of 263.14 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4-hexafluoropyridine-1-carboxylate is sourced from PubChem (CID 151953066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).