ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate

C10H8ClF4NO3 — CID 134680363

IUPACethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(F)c(CCl)n1
InChIInChI=1S/C10H8ClF4NO3/c1-2-18-9(17)5-3-7(19-10(13,14)15)8(12)6(4-11)16-5/h3H,2,4H2,1H3
InChIKeyGCZTWXCAOKKIKK-UHFFFAOYSA-N
MW301.62 g/mol
LogP3.03
Rot. Bonds4

About ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134680363) has the molecular formula C10H8ClF4NO3 and a molecular weight of 301.62 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134680363
Molecular FormulaC10H8ClF4NO3
Molecular Weight301.62 g/mol
Exact Mass301.01
IUPAC Nameethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(F)c(CCl)n1
InChIInChI=1S/C10H8ClF4NO3/c1-2-18-9(17)5-3-7(19-10(13,14)15)8(12)6(4-11)16-5/h3H,2,4H2,1H3
InChIKeyGCZTWXCAOKKIKK-UHFFFAOYSA-N
XLogP3.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-6-cyano-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096570
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134662339
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676827
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate (CID 134680363) is ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1cc(OC(F)(F)F)c(F)c(CCl)n1.
What is the InChIKey of ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is GCZTWXCAOKKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF4NO3/c1-2-18-9(17)5-3-7(19-10(13,14)15)8(12)6(4-11)16-5/h3H,2,4H2,1H3.
What are the key properties of ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 301.62 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134680363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).