methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C9H7ClF3NO3 — CID 87426400

IUPACmethyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-3-6(10)14-7(5)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyKWZYVKIQLOSDGC-UHFFFAOYSA-N
MW269.61 g/mol
LogP2.46
Rot. Bonds3

About methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 87426400) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID87426400
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Namemethyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-3-6(10)14-7(5)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyKWZYVKIQLOSDGC-UHFFFAOYSA-N
XLogP2.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 87426400) is methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1OCC(F)(F)F.
What is the InChIKey of methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is KWZYVKIQLOSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-3-6(10)14-7(5)17-4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 269.61 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 87426400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).