methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate

C10H9ClF3NO4 — CID 134681784

IUPACmethyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(CCl)c(OC)nc1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-7-5(4-11)3-6(9(16)18-2)8(15-7)19-10(12,13)14/h3H,4H2,1-2H3
InChIKeyMZBBXQZOJJVBRC-UHFFFAOYSA-N
MW299.63 g/mol
LogP2.51
Rot. Bonds4

About methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134681784) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134681784
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(CCl)c(OC)nc1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-7-5(4-11)3-6(9(16)18-2)8(15-7)19-10(12,13)14/h3H,4H2,1-2H3
InChIKeyMZBBXQZOJJVBRC-UHFFFAOYSA-N
XLogP2.51
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 52.51
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 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175
3-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134681912
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668977
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
methyl 5-iodo-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659054
2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134679452
3-(chloromethyl)-5-(difluoromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine
CID 134670580
5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134678140
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134681784) is methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cc(CCl)c(OC)nc1OC(F)(F)F.
What is the InChIKey of methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is MZBBXQZOJJVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-17-7-5(4-11)3-6(9(16)18-2)8(15-7)19-10(12,13)14/h3H,4H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 299.63 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134681784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).