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

C20H15F6N5O2 — CID 2828107

IUPAC[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESCNc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C20H15F6N5O2/c1-27-16-29-17(31-18(30-16)33-15(19(21,22)23)20(24,25)26)28-13-10-6-5-9-12(13)14(32)11-7-3-2-4-8-11/h2-10,15H,1H3,(H2,27,28,29,30,31)
InChIKeyXEVNLFMMYVTROW-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.76
Rot. Bonds7

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

[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 2828107) has the molecular formula C20H15F6N5O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
PubChem CID2828107
Molecular FormulaC20H15F6N5O2
Molecular Weight471.36 g/mol
Exact Mass471.11
IUPAC Name[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESCNc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C20H15F6N5O2/c1-27-16-29-17(31-18(30-16)33-15(19(21,22)23)20(24,25)26)28-13-10-6-5-9-12(13)14(32)11-7-3-2-4-8-11/h2-10,15H,1H3,(H2,27,28,29,30,31)
InChIKeyXEVNLFMMYVTROW-UHFFFAOYSA-N
XLogP4.76
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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-(2-Hydroxy-ethylamino)-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-ylamino]-phenyl}-ethanone
CID 2267114
[2-({4-(4-Acetyl-1-piperazinyl)-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl}amino)phenyl](phenyl)methanone
CID 2828109
4-[[4-(Pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 71588874
(2-{[4,6-Bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino}phenyl)(phenyl)methanone
CID 1272566
1,3,5-Triazine, 2-(2-benzoylphenylamino)-4,6-bis(2,2,2-trifluoro-1-trifluoromethylethoxy)-
CID 555412
1-[4-[[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 3919481
S-Triazine, 2-(4-acetylphenyl)amino-4-(1,1,1,3,3,3-hexafluoroisopropyl)oxy-6-isopropylamino-
CID 537410
[2-[[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
CID 3615273
CID 51351974
CID 51351974

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (CID 2828107) is [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is CNc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is XEVNLFMMYVTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2/c1-27-16-29-17(31-18(30-16)33-15(19(21,22)23)20(24,25)26)28-13-10-6-5-9-12(13)14(32)11-7-3-2-4-8-11/h2-10,15H,1H3,(H2,27,28,29,30,31).
What are the key properties of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 471.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 2828107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).