4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C19H14F3N5O5 — CID 58223092

IUPAC4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H14F3N5O5/c20-19(21,22)9-32-18-26-16(23-12-5-1-10(2-6-12)14(28)29)25-17(27-18)24-13-7-3-11(4-8-13)15(30)31/h1-8H,9H2,(H,28,29)(H,30,31)(H2,23,24,25,26,27)
InChIKeyJJSFYIOJPUAKAM-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.70
Rot. Bonds8

About 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 58223092) has the molecular formula C19H14F3N5O5 and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID58223092
Molecular FormulaC19H14F3N5O5
Molecular Weight449.35 g/mol
Exact Mass449.09
IUPAC Name4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H14F3N5O5/c20-19(21,22)9-32-18-26-16(23-12-5-1-10(2-6-12)14(28)29)25-17(27-18)24-13-7-3-11(4-8-13)15(30)31/h1-8H,9H2,(H,28,29)(H,30,31)(H2,23,24,25,26,27)
InChIKeyJJSFYIOJPUAKAM-UHFFFAOYSA-N
XLogP3.70
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 58223092) is 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is JJSFYIOJPUAKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O5/c20-19(21,22)9-32-18-26-16(23-12-5-1-10(2-6-12)14(28)29)25-17(27-18)24-13-7-3-11(4-8-13)15(30)31/h1-8H,9H2,(H,28,29)(H,30,31)(H2,23,24,25,26,27).
What are the key properties of 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 449.35 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58223092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).