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

C22H12F12N4O3 — CID 555412

IUPAC[2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C22H12F12N4O3/c23-19(24,25)14(20(26,27)28)40-17-36-16(37-18(38-17)41-15(21(29,30)31)22(32,33)34)35-12-9-5-4-8-11(12)13(39)10-6-2-1-3-7-10/h1-9,14-15H,(H,35,36,37,38)
InChIKeyGQMIRRJJGOXHCJ-UHFFFAOYSA-N
MW608.34 g/mol
LogP6.59
Rot. Bonds8

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

[2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 555412) has the molecular formula C22H12F12N4O3 and a molecular weight of 608.34 g/mol. Its IUPAC name is [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
PubChem CID555412
Molecular FormulaC22H12F12N4O3
Molecular Weight608.34 g/mol
Exact Mass608.07
IUPAC Name[2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C22H12F12N4O3/c23-19(24,25)14(20(26,27)28)40-17-36-16(37-18(38-17)41-15(21(29,30)31)22(32,33)34)35-12-9-5-4-8-11(12)13(39)10-6-2-1-3-7-10/h1-9,14-15H,(H,35,36,37,38)
InChIKeyGQMIRRJJGOXHCJ-UHFFFAOYSA-N
XLogP6.59
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.34
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (CID 555412) is [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is GQMIRRJJGOXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F12N4O3/c23-19(24,25)14(20(26,27)28)40-17-36-16(37-18(38-17)41-15(21(29,30)31)22(32,33)34)35-12-9-5-4-8-11(12)13(39)10-6-2-1-3-7-10/h1-9,14-15H,(H,35,36,37,38).
What are the key properties of [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
[2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 608.34 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 555412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).