3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol

C20H18F3N5O3 — CID 90191215

IUPAC3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol
SMILESC=CCOc1cccc(Nc2nc(Nc3cccc(O)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H18F3N5O3/c1-2-9-30-16-8-4-6-14(11-16)25-18-26-17(24-13-5-3-7-15(29)10-13)27-19(28-18)31-12-20(21,22)23/h2-8,10-11,29H,1,9,12H2,(H2,24,25,26,27,28)
InChIKeyLCCYTEPHVDOBRF-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.57
Rot. Bonds9

About 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol

3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 90191215) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol
PubChem CID90191215
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol
SMILESC=CCOc1cccc(Nc2nc(Nc3cccc(O)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H18F3N5O3/c1-2-9-30-16-8-4-6-14(11-16)25-18-26-17(24-13-5-3-7-15(29)10-13)27-19(28-18)31-12-20(21,22)23/h2-8,10-11,29H,1,9,12H2,(H2,24,25,26,27,28)
InChIKeyLCCYTEPHVDOBRF-UHFFFAOYSA-N
XLogP4.57
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol (CID 90191215) is 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol is C=CCOc1cccc(Nc2nc(Nc3cccc(O)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is LCCYTEPHVDOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-2-9-30-16-8-4-6-14(11-16)25-18-26-17(24-13-5-3-7-15(29)10-13)27-19(28-18)31-12-20(21,22)23/h2-8,10-11,29H,1,9,12H2,(H2,24,25,26,27,28).
What are the key properties of 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol?
3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 433.39 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 90191215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).