ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate

C10H6ClF6NO2 — CID 10336213

IUPACethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C10H6ClF6NO2/c1-2-20-8(19)6-4(9(12,13)14)3-5(11)18-7(6)10(15,16)17/h3H,2H2,1H3
InChIKeyWTZCQEPMMNVOAB-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.95
Rot. Bonds2

About ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 10336213) has the molecular formula C10H6ClF6NO2 and a molecular weight of 321.60 g/mol. Its IUPAC name is ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
PubChem CID10336213
Molecular FormulaC10H6ClF6NO2
Molecular Weight321.60 g/mol
Exact Mass321.00
IUPAC Nameethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C10H6ClF6NO2/c1-2-20-8(19)6-4(9(12,13)14)3-5(11)18-7(6)10(15,16)17/h3H,2H2,1H3
InChIKeyWTZCQEPMMNVOAB-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.95
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

ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 10048578
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
ethyl 2-chloro-3-(trifluoromethyl)thieno[2,3-b]pyrazine-6-carboxylate
CID 177236659
ethyl 4-methoxy-6-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063039
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133084605
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 6-methoxy-4-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063036
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate (CID 10336213) is ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc(Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WTZCQEPMMNVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NO2/c1-2-20-8(19)6-4(9(12,13)14)3-5(11)18-7(6)10(15,16)17/h3H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 321.60 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).