2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol

C20H18F6N6O2 — CID 159945032

IUPAC2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F6N6O2/c21-19(22,23)11-3-1-5-13(7-11)27-16-30-17(32-18(31-16)29-15(9-33)10-34)28-14-6-2-4-12(8-14)20(24,25)26/h1-8,15,33-34H,9-10H2,(H3,27,28,29,30,31,32)
InChIKeyOBJJYODUILMCGP-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol

2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol (PubChem CID 159945032) has the molecular formula C20H18F6N6O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
PubChem CID159945032
Molecular FormulaC20H18F6N6O2
Molecular Weight488.39 g/mol
Exact Mass488.14
IUPAC Name2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F6N6O2/c21-19(22,23)11-3-1-5-13(7-11)27-16-30-17(32-18(31-16)29-15(9-33)10-34)28-14-6-2-4-12(8-14)20(24,25)26/h1-8,15,33-34H,9-10H2,(H3,27,28,29,30,31,32)
InChIKeyOBJJYODUILMCGP-UHFFFAOYSA-N
XLogP4.16
TPSA115.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol (CID 159945032) is 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
The InChIKey is OBJJYODUILMCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N6O2/c21-19(22,23)11-3-1-5-13(7-11)27-16-30-17(32-18(31-16)29-15(9-33)10-34)28-14-6-2-4-12(8-14)20(24,25)26/h1-8,15,33-34H,9-10H2,(H3,27,28,29,30,31,32).
What are the key properties of 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?
2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol has a molecular weight of 488.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 159945032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).