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

C20H14F6N4O3 — CID 1272566

IUPAC[2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)10-32-17-28-16(29-18(30-17)33-11-20(24,25)26)27-14-9-5-4-8-13(14)15(31)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,27,28,29,30)
InChIKeyORIIPTALTWRWEP-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.73
Rot. Bonds8

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

[2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 1272566) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
PubChem CID1272566
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name[2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)10-32-17-28-16(29-18(30-17)33-11-20(24,25)26)27-14-9-5-4-8-13(14)15(31)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,27,28,29,30)
InChIKeyORIIPTALTWRWEP-UHFFFAOYSA-N
XLogP4.73
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.73
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(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (CID 1272566) is [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1.
What is the InChIKey of [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is ORIIPTALTWRWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c21-19(22,23)10-32-17-28-16(29-18(30-17)33-11-20(24,25)26)27-14-9-5-4-8-13(14)15(31)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,27,28,29,30).
What are the key properties of [2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
[2-[[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 472.35 g/mol, XLogP of 4.73, 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(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 1272566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).