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

C15H13F6N5O2 — CID 1068750

IUPAC1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C15H13F6N5O2/c1-7(27)8-3-5-9(6-4-8)23-12-24-11(22-2)25-13(26-12)28-10(14(16,17)18)15(19,20)21/h3-6,10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyCDUUHIQFVLVPDY-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.73
Rot. Bonds6

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

1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 1068750) has the molecular formula C15H13F6N5O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-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-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID1068750
Molecular FormulaC15H13F6N5O2
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC Name1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C15H13F6N5O2/c1-7(27)8-3-5-9(6-4-8)23-12-24-11(22-2)25-13(26-12)28-10(14(16,17)18)15(19,20)21/h3-6,10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyCDUUHIQFVLVPDY-UHFFFAOYSA-N
XLogP3.73
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-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-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 1068750) is 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-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-(methylamino)-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-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is CDUUHIQFVLVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N5O2/c1-7(27)8-3-5-9(6-4-8)23-12-24-11(22-2)25-13(26-12)28-10(14(16,17)18)15(19,20)21/h3-6,10H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 409.29 g/mol, XLogP of 3.73, 6 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-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 1068750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).