methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate

C11H11ClF3NO4 — CID 134682639

IUPACmethyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(OC)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H11ClF3NO4/c1-18-9-4-8(20-11(13,14)15)6(5-12)7(16-9)3-10(17)19-2/h4H,3,5H2,1-2H3
InChIKeyUPGMLRNODGIJPE-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate

methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682639) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682639
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(OC)cc(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H11ClF3NO4/c1-18-9-4-8(20-11(13,14)15)6(5-12)7(16-9)3-10(17)19-2/h4H,3,5H2,1-2H3
InChIKeyUPGMLRNODGIJPE-UHFFFAOYSA-N
XLogP2.44
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-6-methoxy-2-pyridinyl]acetate
CID 133099017
methyl 2-[6-methoxy-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134668453
methyl 2-[4-iodo-6-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680669
methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679997
2-[6-methoxy-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134669973
2-(chloromethyl)-6-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113375
methyl 2-[2-(aminomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668160
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
methyl 2-[3-iodo-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134662195
2-[6-methoxy-2-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670018
methyl 2-[4-methoxy-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682639) is methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1nc(OC)cc(OC(F)(F)F)c1CCl.
What is the InChIKey of methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is UPGMLRNODGIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-18-9-4-8(20-11(13,14)15)6(5-12)7(16-9)3-10(17)19-2/h4H,3,5H2,1-2H3.
What are the key properties of methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 313.66 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).