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

C21H20F3N5O3 — CID 67283526

IUPAC4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol
SMILESC=CCOc1cccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C21H20F3N5O3/c1-2-10-31-17-5-3-4-15(11-17)26-19-27-18(25-12-14-6-8-16(30)9-7-14)28-20(29-19)32-13-21(22,23)24/h2-9,11,30H,1,10,12-13H2,(H2,25,26,27,28,29)
InChIKeyQJEYQAFXXIOXCI-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.44
Rot. Bonds10

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

4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol (PubChem CID 67283526) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol
PubChem CID67283526
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol
SMILESC=CCOc1cccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C21H20F3N5O3/c1-2-10-31-17-5-3-4-15(11-17)26-19-27-18(25-12-14-6-8-16(30)9-7-14)28-20(29-19)32-13-21(22,23)24/h2-9,11,30H,1,10,12-13H2,(H2,25,26,27,28,29)
InChIKeyQJEYQAFXXIOXCI-UHFFFAOYSA-N
XLogP4.44
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.44
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 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol (CID 67283526) is 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol is C=CCOc1cccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol?
The InChIKey is QJEYQAFXXIOXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-10-31-17-5-3-4-15(11-17)26-19-27-18(25-12-14-6-8-16(30)9-7-14)28-20(29-19)32-13-21(22,23)24/h2-9,11,30H,1,10,12-13H2,(H2,25,26,27,28,29).
What are the key properties of 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol?
4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol has a molecular weight of 447.42 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 67283526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).