methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate

C9H7ClF3NO2 — CID 130082353

IUPACmethyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(CCl)nc(F)c1C(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-16-9(15)5-2-4(3-10)14-8(13)6(5)7(11)12/h2,7H,3H2,1H3
InChIKeyWGNIOFGSLMJPOB-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.68
Rot. Bonds3

About methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate

methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate (PubChem CID 130082353) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
PubChem CID130082353
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Namemethyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(CCl)nc(F)c1C(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-16-9(15)5-2-4(3-10)14-8(13)6(5)7(11)12/h2,7H,3H2,1H3
InChIKeyWGNIOFGSLMJPOB-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(chloromethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 130082356
ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate
CID 134674806
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 130070767
methyl 3-(difluoromethyl)-6-fluoro-2-methoxypyridine-4-carboxylate
CID 133105531
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
methyl 2-[6-chloro-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134663586
methyl 5-chloro-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134676704
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate (CID 130082353) is methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate is COC(=O)c1cc(CCl)nc(F)c1C(F)F.
What is the InChIKey of methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
The InChIKey is WGNIOFGSLMJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-9(15)5-2-4(3-10)14-8(13)6(5)7(11)12/h2,7H,3H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate?
methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate has a molecular weight of 253.61 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate is sourced from PubChem (CID 130082353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).