methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate

C10H9ClF3NO4 — CID 172861319

IUPACmethyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1OCCOC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-9(16)8-6(2-3-7(11)15-8)18-4-5-19-10(12,13)14/h2-3H,4-5H2,1H3
InChIKeyZJVHSXSNJJTKSL-UHFFFAOYSA-N
MW299.63 g/mol
LogP2.44
Rot. Bonds5

About methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate

methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate (PubChem CID 172861319) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate
PubChem CID172861319
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1OCCOC(F)(F)F
InChIInChI=1S/C10H9ClF3NO4/c1-17-9(16)8-6(2-3-7(11)15-8)18-4-5-19-10(12,13)14/h2-3H,4-5H2,1H3
InChIKeyZJVHSXSNJJTKSL-UHFFFAOYSA-N
XLogP2.44
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate (CID 172861319) is methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1OCCOC(F)(F)F.
What is the InChIKey of methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate?
The InChIKey is ZJVHSXSNJJTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-17-9(16)8-6(2-3-7(11)15-8)18-4-5-19-10(12,13)14/h2-3H,4-5H2,1H3.
What are the key properties of methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate?
methyl 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate has a molecular weight of 299.63 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 6-chloro-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate is sourced from PubChem (CID 172861319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).