ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate

C9H7ClF3NO2 — CID 134672008

IUPACethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(F)c(Cl)cc1C(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-2-16-9(15)6-4(7(11)12)3-5(10)8(13)14-6/h3,7H,2H2,1H3
InChIKeyJSJZQZACNFUPAF-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.99
Rot. Bonds3

About ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate

ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate (PubChem CID 134672008) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
PubChem CID134672008
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Nameethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(F)c(Cl)cc1C(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-2-16-9(15)6-4(7(11)12)3-5(10)8(13)14-6/h3,7H,2H2,1H3
InChIKeyJSJZQZACNFUPAF-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxamide
CID 130072214
ethyl 3-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134674901
ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133104034
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 6-amino-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134664601
ethyl 3,4-dichloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134669240
ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
CID 134677162
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 3-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134664378

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate (CID 134672008) is ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate is CCOC(=O)c1nc(F)c(Cl)cc1C(F)F.
What is the InChIKey of ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The InChIKey is JSJZQZACNFUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-2-16-9(15)6-4(7(11)12)3-5(10)8(13)14-6/h3,7H,2H2,1H3.
What are the key properties of ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate has a molecular weight of 253.61 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 134672008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).