2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate

C15H9Cl3F6N2O2 — CID 161178204

IUPAC2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.FC(F)(F)c1cc(Cl)ncc1Cl
InChIInChI=1S/C9H7ClF3NO2.C6H2Cl2F3N/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;7-4-2-12-5(8)1-3(4)6(9,10)11/h3-4H,2H2,1H3;1-2H
InChIKeyUSCDNQZXDOAREZ-UHFFFAOYSA-N
MW469.60 g/mol
LogP6.34
Rot. Bonds2

About 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate

2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 161178204) has the molecular formula C15H9Cl3F6N2O2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID161178204
Molecular FormulaC15H9Cl3F6N2O2
Molecular Weight469.60 g/mol
Exact Mass467.96
IUPAC Name2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.FC(F)(F)c1cc(Cl)ncc1Cl
InChIInChI=1S/C9H7ClF3NO2.C6H2Cl2F3N/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;7-4-2-12-5(8)1-3(4)6(9,10)11/h3-4H,2H2,1H3;1-2H
InChIKeyUSCDNQZXDOAREZ-UHFFFAOYSA-N
XLogP6.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.34
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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Related Compounds

2-Chloro-4-fluorobenzyl picolinate
CID 2214206
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
Methyl 4-Chloropicolinate
CID 820890
Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 22013558
3,4-Dichlorobenzyl picolinate
CID 2214216
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Ethyl 5-[(morpholin-4-yl)methyl]pyridine-2-carboxylate
CID 91647651
Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 2780664
5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 11195473
4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
Methyl 4-chloropyridine-2-carboxylate--hydrogen chloride (1/1)
CID 16655470
Ethyl 5-(trifluoromethyl)-pyridine-2-carboxylate
CID 27282707

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate (CID 161178204) is 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.FC(F)(F)c1cc(Cl)ncc1Cl.
What is the InChIKey of 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is USCDNQZXDOAREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2.C6H2Cl2F3N/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;7-4-2-12-5(8)1-3(4)6(9,10)11/h3-4H,2H2,1H3;1-2H.
What are the key properties of 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate?
2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 161178204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).