1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one

C21H16F6N4O2 — CID 58039336

IUPAC1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C21H16F6N4O2/c1-12(32)8-13-4-2-5-14(9-13)17-29-18(31-19(30-17)33-11-20(22,23)24)28-16-7-3-6-15(10-16)21(25,26)27/h2-7,9-10H,8,11H2,1H3,(H,28,29,30,31)
InChIKeyAJFBKDOEGNXQSA-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.37
Rot. Bonds7

About 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one

1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one (PubChem CID 58039336) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one
PubChem CID58039336
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C21H16F6N4O2/c1-12(32)8-13-4-2-5-14(9-13)17-29-18(31-19(30-17)33-11-20(22,23)24)28-16-7-3-6-15(10-16)21(25,26)27/h2-7,9-10H,8,11H2,1H3,(H,28,29,30,31)
InChIKeyAJFBKDOEGNXQSA-UHFFFAOYSA-N
XLogP5.37
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one (CID 58039336) is 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one is CC(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one?
The InChIKey is AJFBKDOEGNXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c1-12(32)8-13-4-2-5-14(9-13)17-29-18(31-19(30-17)33-11-20(22,23)24)28-16-7-3-6-15(10-16)21(25,26)27/h2-7,9-10H,8,11H2,1H3,(H,28,29,30,31).
What are the key properties of 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one?
1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one has a molecular weight of 470.37 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 58039336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).