1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C17H17F6N5O2 — CID 537410

IUPAC1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NC(C)C)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H17F6N5O2/c1-8(2)24-13-26-14(25-11-6-4-10(5-7-11)9(3)29)28-15(27-13)30-12(16(18,19)20)17(21,22)23/h4-8,12H,1-3H3,(H2,24,25,26,27,28)
InChIKeyLXSVCOXGVQHUAY-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 537410) has the molecular formula C17H17F6N5O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID537410
Molecular FormulaC17H17F6N5O2
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NC(C)C)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H17F6N5O2/c1-8(2)24-13-26-14(25-11-6-4-10(5-7-11)9(3)29)28-15(27-13)30-12(16(18,19)20)17(21,22)23/h4-8,12H,1-3H3,(H2,24,25,26,27,28)
InChIKeyLXSVCOXGVQHUAY-UHFFFAOYSA-N
XLogP4.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-(dimethylamino)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 137635504
1-[4-({4-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 1068750
1-[4-[[4,6-Di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 30680185
(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155810992
1-[4-({4,6-Bis[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 534216
1-[4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]phenyl]ethanone
CID 684507
1-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-ylamino)-phenyl]-ethanone
CID 1110835
1-{4-[4-(2-Hydroxy-ethylamino)-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-ylamino]-phenyl}-ethanone
CID 2267114
N-(4-Methylphenyl)-N'-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 71588868
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 71588869
4-[[4-(Pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 71588874
(E)-1-[4-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163322800

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 537410) is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(NC(C)C)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is LXSVCOXGVQHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O2/c1-8(2)24-13-26-14(25-11-6-4-10(5-7-11)9(3)29)28-15(27-13)30-12(16(18,19)20)17(21,22)23/h4-8,12H,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 437.34 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 537410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).