methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

C10H9ClF3NO4 — CID 134668327

IUPACmethyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-8-6(9(16)18-2)7(19-10(12,13)14)5(3-11)4-15-8/h4H,3H2,1-2H3
InChIKeyVOBXGQRMVYSBEY-UHFFFAOYSA-N
MW299.63 g/mol
LogP2.51
Rot. Bonds4

About methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134668327) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134668327
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-8-6(9(16)18-2)7(19-10(12,13)14)5(3-11)4-15-8/h4H,3H2,1-2H3
InChIKeyVOBXGQRMVYSBEY-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)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134679465
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
methyl 6-methoxy-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134663841
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
methyl 4-(chloromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668325

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134668327) is methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(OC)ncc(CCl)c1OC(F)(F)F.
What is the InChIKey of methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is VOBXGQRMVYSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-17-8-6(9(16)18-2)7(19-10(12,13)14)5(3-11)4-15-8/h4H,3H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 5-(chloromethyl)-2-methoxy-4-(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)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134668327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).