methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate

C11H12ClF2NO3 — CID 133099014

IUPACmethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(OC)c(C(F)F)c1CCl
InChIInChI=1S/C11H12ClF2NO3/c1-17-8-5-15-7(3-9(16)18-2)6(4-12)10(8)11(13)14/h5,11H,3-4H2,1-2H3
InChIKeyJGTXCDCZCJOZOJ-UHFFFAOYSA-N
MW279.67 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate

methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (PubChem CID 133099014) has the molecular formula C11H12ClF2NO3 and a molecular weight of 279.67 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
PubChem CID133099014
Molecular FormulaC11H12ClF2NO3
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(OC)c(C(F)F)c1CCl
InChIInChI=1S/C11H12ClF2NO3/c1-17-8-5-15-7(3-9(16)18-2)6(4-12)10(8)11(13)14/h5,11H,3-4H2,1-2H3
InChIKeyJGTXCDCZCJOZOJ-UHFFFAOYSA-N
XLogP2.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 52.48
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

methyl 2-[3-(difluoromethyl)-4-fluoro-5-methoxy-2-pyridinyl]acetate
CID 133105586
methyl 2-[4-(difluoromethyl)-2-iodo-5-methoxy-3-pyridinyl]acetate
CID 133101449
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
methyl 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134675139
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101974
methyl 2-[6-(chloromethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104098
ethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetate
CID 133101946
methyl 2-[3,5-dichloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134683841
methyl 2-[6-amino-5-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134677170
methyl 2-[5-amino-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetate
CID 134669289
2-(chloromethyl)-4-(difluoromethyl)-3,5-dimethoxypyridine
CID 118854941
ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
CID 133100321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (CID 133099014) is methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is COC(=O)Cc1ncc(OC)c(C(F)F)c1CCl.
What is the InChIKey of methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The InChIKey is JGTXCDCZCJOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3/c1-17-8-5-15-7(3-9(16)18-2)6(4-12)10(8)11(13)14/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate has a molecular weight of 279.67 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 133099014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).