methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate

C20H17F3N4O3 — CID 58040354

IUPACmethyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C20H17F3N4O3/c1-3-30-19-26-16(12-7-9-13(10-8-12)17(28)29-2)25-18(27-19)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26,27)
InChIKeyXMGSIPKLZNZJAK-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate

methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate (PubChem CID 58040354) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
PubChem CID58040354
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Namemethyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C20H17F3N4O3/c1-3-30-19-26-16(12-7-9-13(10-8-12)17(28)29-2)25-18(27-19)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26,27)
InChIKeyXMGSIPKLZNZJAK-UHFFFAOYSA-N
XLogP4.49
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
4-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide
CID 91245049
4-propan-2-yl-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
CID 87237352
4-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295
7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
CID 87237283
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039444
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 58039339
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
CID 87237333

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate (CID 58040354) is methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate?
The InChIKey is XMGSIPKLZNZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-3-30-19-26-16(12-7-9-13(10-8-12)17(28)29-2)25-18(27-19)24-15-6-4-5-14(11-15)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26,27).
What are the key properties of methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate?
methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate has a molecular weight of 418.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 58040354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).