sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate

C14H8ClF3NNaO2 — CID 23680234

IUPACsodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C([O-])c1ccc(Cl)cc1Nc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C14H9ClF3NO2.Na/c15-9-4-5-11(13(20)21)12(7-9)19-10-3-1-2-8(6-10)14(16,17)18;/h1-7,19H,(H,20,21);/q;+1/p-1
InChIKeyNPUBAYOSIRKYNM-UHFFFAOYSA-M
MW337.66 g/mol
LogP0.47
Rot. Bonds3

About sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate

sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 23680234) has the molecular formula C14H8ClF3NNaO2 and a molecular weight of 337.66 g/mol. Its IUPAC name is sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namesodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID23680234
Molecular FormulaC14H8ClF3NNaO2
Molecular Weight337.66 g/mol
Exact Mass337.01
IUPAC Namesodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C([O-])c1ccc(Cl)cc1Nc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C14H9ClF3NO2.Na/c15-9-4-5-11(13(20)21)12(7-9)19-10-3-1-2-8(6-10)14(16,17)18;/h1-7,19H,(H,20,21);/q;+1/p-1
InChIKeyNPUBAYOSIRKYNM-UHFFFAOYSA-M
XLogP0.47
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
2-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 5203374
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
2-[3-(trifluoromethyl)anilino]quinoline-4-carboxylate
CID 3503074
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate (CID 23680234) is sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate is O=C([O-])c1ccc(Cl)cc1Nc1cccc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is NPUBAYOSIRKYNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9ClF3NO2.Na/c15-9-4-5-11(13(20)21)12(7-9)19-10-3-1-2-8(6-10)14(16,17)18;/h1-7,19H,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate?
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 337.66 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 23680234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).