methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate

C8H5ClF3NO2 — CID 46311111

IUPACmethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3
InChIKeyOFOKILFDGSZHKO-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.54
Rot. Bonds1

About methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 46311111) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID46311111
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Namemethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3
InChIKeyOFOKILFDGSZHKO-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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Related Compounds

tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
methyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523844
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
CID 106971871
methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54373048
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(3,5-difluorophenyl)methanone
CID 106971906

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate (CID 46311111) is methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is OFOKILFDGSZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3.
What are the key properties of methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-chloro-6-(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 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 46311111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).