ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate

C17H17F6N5O3 — CID 58039882

IUPACethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-2-30-12(29)6-7-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(8-11)17(21,22)23/h3-5,8H,2,6-7,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyCJCBNONXLOOVSJ-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.94
Rot. Bonds9

About ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate

ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 58039882) has the molecular formula C17H17F6N5O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID58039882
Molecular FormulaC17H17F6N5O3
Molecular Weight453.34 g/mol
Exact Mass453.12
IUPAC Nameethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-2-30-12(29)6-7-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(8-11)17(21,22)23/h3-5,8H,2,6-7,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyCJCBNONXLOOVSJ-UHFFFAOYSA-N
XLogP3.94
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate (CID 58039882) is ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate is CCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is CJCBNONXLOOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O3/c1-2-30-12(29)6-7-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(8-11)17(21,22)23/h3-5,8H,2,6-7,9H2,1H3,(H2,24,25,26,27,28).
What are the key properties of ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 453.34 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 58039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).