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

C21H18F3N5O3 — CID 67073903

IUPAC4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESC=Cc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N5O3/c1-2-13-3-5-14(6-4-13)11-25-18-27-19(29-20(28-18)32-12-21(22,23)24)26-16-9-7-15(8-10-16)17(30)31/h2-10H,1,11-12H2,(H,30,31)(H2,25,26,27,28,29)
InChIKeyUMULCUZHZIEJRU-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.51
Rot. Bonds9

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

4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67073903) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID67073903
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESC=Cc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N5O3/c1-2-13-3-5-14(6-4-13)11-25-18-27-19(29-20(28-18)32-12-21(22,23)24)26-16-9-7-15(8-10-16)17(30)31/h2-10H,1,11-12H2,(H,30,31)(H2,25,26,27,28,29)
InChIKeyUMULCUZHZIEJRU-UHFFFAOYSA-N
XLogP4.51
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67073903) is 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is C=Cc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is UMULCUZHZIEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-2-13-3-5-14(6-4-13)11-25-18-27-19(29-20(28-18)32-12-21(22,23)24)26-16-9-7-15(8-10-16)17(30)31/h2-10H,1,11-12H2,(H,30,31)(H2,25,26,27,28,29).
What are the key properties of 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 445.40 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-ethenylphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).