methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate

C8H5ClF3NO2 — CID 71742463

IUPACmethyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-5(8(10,11)12)6(9)13-3-4/h2-3H,1H3
InChIKeyXSNQVMGVGAAMPU-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.54
Rot. Bonds1

About methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 71742463) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID71742463
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Namemethyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-5(8(10,11)12)6(9)13-3-4/h2-3H,1H3
InChIKeyXSNQVMGVGAAMPU-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate (CID 71742463) is methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is XSNQVMGVGAAMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-5(8(10,11)12)6(9)13-3-4/h2-3H,1H3.
What are the key properties of methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 239.58 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 71742463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).