sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide

C23H15F6N2NaO5 — CID 159781370

IUPACsodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-]
InChIInChI=1S/C12H8F3NO2.C11H6F3NO2.Na.H2O/c1-18-11(17)7-2-3-10-8(4-7)5-9(6-16-10)12(13,14)15;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h2-6H,1H3;1-5H,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyNHKABLNDSIDWTA-UHFFFAOYSA-M
MW536.36 g/mol
LogP2.82
Rot. Bonds2

About sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide

sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide (PubChem CID 159781370) has the molecular formula C23H15F6N2NaO5 and a molecular weight of 536.36 g/mol. Its IUPAC name is sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide
PubChem CID159781370
Molecular FormulaC23H15F6N2NaO5
Molecular Weight536.36 g/mol
Exact Mass536.08
IUPAC Namesodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-]
InChIInChI=1S/C12H8F3NO2.C11H6F3NO2.Na.H2O/c1-18-11(17)7-2-3-10-8(4-7)5-9(6-16-10)12(13,14)15;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h2-6H,1H3;1-5H,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyNHKABLNDSIDWTA-UHFFFAOYSA-M
XLogP2.82
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide (CID 159781370) is sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide is COC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-].
What is the InChIKey of sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide?
The InChIKey is NHKABLNDSIDWTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F3NO2.C11H6F3NO2.Na.H2O/c1-18-11(17)7-2-3-10-8(4-7)5-9(6-16-10)12(13,14)15;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h2-6H,1H3;1-5H,(H,16,17);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide?
sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide has a molecular weight of 536.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 3-(trifluoromethyl)quinoline-6-carboxylate;3-(trifluoromethyl)quinoline-6-carboxylic acid;hydroxide is sourced from PubChem (CID 159781370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).