ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate

C9H7F4NO2 — CID 134661746

IUPACethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate
SMILESCCOC(=O)c1c(F)ncc(F)c1C(F)F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)6-5(7(11)12)4(10)3-14-8(6)13/h3,7H,2H2,1H3
InChIKeyIRAOYNNNYATXPK-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.47
Rot. Bonds3

About ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate

ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate (PubChem CID 134661746) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate
PubChem CID134661746
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Nameethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate
SMILESCCOC(=O)c1c(F)ncc(F)c1C(F)F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)6-5(7(11)12)4(10)3-14-8(6)13/h3,7H,2H2,1H3
InChIKeyIRAOYNNNYATXPK-UHFFFAOYSA-N
XLogP2.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.47
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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Related Compounds

ethyl 5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 133103882
ethyl 3-(difluoromethyl)-5-fluoro-2-methylpyridine-4-carboxylate
CID 133105223
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 2-(difluoromethyl)-5-fluoro-3-methoxypyridine-4-carboxylate
CID 133105363
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245
ethyl 5-bromo-3-(difluoromethyl)-2-methylpyridine-4-carboxylate
CID 134685203
ethyl 2-(aminomethyl)-4-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 133098516
ethyl 2-amino-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134683617
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
4-(difluoromethyl)-5-fluoro-2-methylpyridine-3-carboxylic acid
CID 118812572
ethyl 5-amino-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134675966
ethyl 5-chloro-3-(difluoromethyl)-2-methoxypyridine-4-carboxylate
CID 134674440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate (CID 134661746) is ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate is CCOC(=O)c1c(F)ncc(F)c1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate?
The InChIKey is IRAOYNNNYATXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-2-16-9(15)6-5(7(11)12)4(10)3-14-8(6)13/h3,7H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate?
ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate has a molecular weight of 237.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2,5-difluoropyridine-3-carboxylate is sourced from PubChem (CID 134661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).