ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate

C10H7F6NO2 — CID 133104053

IUPACethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(F)nc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7F6NO2/c1-2-19-9(18)4-3-5(11)17-7(10(14,15)16)6(4)8(12)13/h3,8H,2H2,1H3
InChIKeyKALXFKBRASDHPQ-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.35
Rot. Bonds3

About ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate

ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 133104053) has the molecular formula C10H7F6NO2 and a molecular weight of 287.16 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID133104053
Molecular FormulaC10H7F6NO2
Molecular Weight287.16 g/mol
Exact Mass287.04
IUPAC Nameethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(F)nc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7F6NO2/c1-2-19-9(18)4-3-5(11)17-7(10(14,15)16)6(4)8(12)13/h3,8H,2H2,1H3
InChIKeyKALXFKBRASDHPQ-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate (CID 133104053) is ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1cc(F)nc(C(F)(F)F)c1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is KALXFKBRASDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO2/c1-2-19-9(18)4-3-5(11)17-7(10(14,15)16)6(4)8(12)13/h3,8H,2H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 287.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 133104053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).