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

C17H10F12N4O3 — CID 534216

IUPAC1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H10F12N4O3/c1-6(34)7-2-4-8(5-3-7)30-11-31-12(35-9(14(18,19)20)15(21,22)23)33-13(32-11)36-10(16(24,25)26)17(27,28)29/h2-5,9-10H,1H3,(H,30,31,32,33)
InChIKeyMUEXGMXDPZKMOG-UHFFFAOYSA-N
MW546.27 g/mol
LogP5.56
Rot. Bonds7

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

1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 534216) has the molecular formula C17H10F12N4O3 and a molecular weight of 546.27 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID534216
Molecular FormulaC17H10F12N4O3
Molecular Weight546.27 g/mol
Exact Mass546.06
IUPAC Name1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H10F12N4O3/c1-6(34)7-2-4-8(5-3-7)30-11-31-12(35-9(14(18,19)20)15(21,22)23)33-13(32-11)36-10(16(24,25)26)17(27,28)29/h2-5,9-10H,1H3,(H,30,31,32,33)
InChIKeyMUEXGMXDPZKMOG-UHFFFAOYSA-N
XLogP5.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 534216) is 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is MUEXGMXDPZKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F12N4O3/c1-6(34)7-2-4-8(5-3-7)30-11-31-12(35-9(14(18,19)20)15(21,22)23)33-13(32-11)36-10(16(24,25)26)17(27,28)29/h2-5,9-10H,1H3,(H,30,31,32,33).
What are the key properties of 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 546.27 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 534216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).