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

C9H7ClF3NO2 — CID 19791830

IUPACethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H7ClF3NO2/c1-2-16-8(15)5-3-4-6(9(11,12)13)14-7(5)10/h3-4H,2H2,1H3
InChIKeyLNRKUADXMNKGSD-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.93
Rot. Bonds2

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

ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 19791830) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID19791830
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Nameethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H7ClF3NO2/c1-2-16-8(15)5-3-4-6(9(11,12)13)14-7(5)10/h3-4H,2H2,1H3
InChIKeyLNRKUADXMNKGSD-UHFFFAOYSA-N
XLogP2.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.93
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

methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
ethyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523887
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-ethylthiophen-2-yl)methanone
CID 106971855
ethyl 2-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
CID 106971871
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 106971848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate (CID 19791830) is ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LNRKUADXMNKGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)5-3-4-6(9(11,12)13)14-7(5)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 253.61 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 19791830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).