ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

C10H10ClF2NO2 — CID 130098444

IUPACethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(F)F)c1CCl
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-10(15)8-5-14-4-7(9(12)13)6(8)3-11/h4-5,9H,2-3H2,1H3
InChIKeyFLZRDZCREWMHPS-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.93
Rot. Bonds4

About ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130098444) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130098444
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Nameethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(F)F)c1CCl
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-10(15)8-5-14-4-7(9(12)13)6(8)3-11/h4-5,9H,2-3H2,1H3
InChIKeyFLZRDZCREWMHPS-UHFFFAOYSA-N
XLogP2.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(aminomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134673298
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
CID 133100484
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133104034
ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225
ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
CID 130098237
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 4-fluoro-5-methylpyridine-3-carboxylate
CID 130953044
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (CID 130098444) is ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cncc(C(F)F)c1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is FLZRDZCREWMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c1-2-16-10(15)8-5-14-4-7(9(12)13)6(8)3-11/h4-5,9H,2-3H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 249.64 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130098444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).