lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide

C16H11Cl2F6LiN2O5 — CID 158398829

IUPAClithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.O=C(O)c1cc(C(F)(F)F)c(Cl)cn1.[Li+].[OH-]
InChIInChI=1S/C9H7ClF3NO2.C7H3ClF3NO2.Li.H2O/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;8-4-2-12-5(6(13)14)1-3(4)7(9,10)11;;/h3-4H,2H2,1H3;1-2H,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyGXVVAULTVPQGFQ-UHFFFAOYSA-M
MW503.11 g/mol
LogP2.21
Rot. Bonds3

About lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide

lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide (PubChem CID 158398829) has the molecular formula C16H11Cl2F6LiN2O5 and a molecular weight of 503.11 g/mol. Its IUPAC name is lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide
PubChem CID158398829
Molecular FormulaC16H11Cl2F6LiN2O5
Molecular Weight503.11 g/mol
Exact Mass502.01
IUPAC Namelithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.O=C(O)c1cc(C(F)(F)F)c(Cl)cn1.[Li+].[OH-]
InChIInChI=1S/C9H7ClF3NO2.C7H3ClF3NO2.Li.H2O/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;8-4-2-12-5(6(13)14)1-3(4)7(9,10)11;;/h3-4H,2H2,1H3;1-2H,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyGXVVAULTVPQGFQ-UHFFFAOYSA-M
XLogP2.21
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.11
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 22013558
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 2780664
5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 11195473
Methyl 4-chloro-5-methylpyridine-2-carboxylate
CID 54772420
Methyl 4-chloro-3-methylpyridine-2-carboxylate
CID 55277249
4-Chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58542558
Ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 66545118
4-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 71300229
Ethyl 3-chloro-5-(difluoromethyl)pyridine-2-carboxylate
CID 118434268
Ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 71300228

Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide?
The IUPAC name of lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide (CID 158398829) is lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide.
What is the SMILES notation for lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide?
The canonical SMILES for lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide is CCOC(=O)c1cc(C(F)(F)F)c(Cl)cn1.O=C(O)c1cc(C(F)(F)F)c(Cl)cn1.[Li+].[OH-].
What is the InChIKey of lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide?
The InChIKey is GXVVAULTVPQGFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7ClF3NO2.C7H3ClF3NO2.Li.H2O/c1-2-16-8(15)7-3-5(9(11,12)13)6(10)4-14-7;8-4-2-12-5(6(13)14)1-3(4)7(9,10)11;;/h3-4H,2H2,1H3;1-2H,(H,13,14);;1H2/q;;+1;/p-1.
What are the key properties of lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide?
lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide has a molecular weight of 503.11 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide is sourced from PubChem (CID 158398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).