1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine

C20H14F12N8O4 — CID 2826886

IUPAC1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine
SMILESFC(F)(F)COc1nc(Nc2ccccc2Nc2nc(OCC(F)(F)F)nc(OCC(F)(F)F)n2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H14F12N8O4/c21-17(22,23)5-41-13-35-11(36-14(39-13)42-6-18(24,25)26)33-9-3-1-2-4-10(9)34-12-37-15(43-7-19(27,28)29)40-16(38-12)44-8-20(30,31)32/h1-4H,5-8H2,(H,33,35,36,39)(H,34,37,38,40)
InChIKeyRRLXUJVKXBDSIF-UHFFFAOYSA-N
MW658.36 g/mol
LogP5.31
Rot. Bonds12

About 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine

1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine (PubChem CID 2826886) has the molecular formula C20H14F12N8O4 and a molecular weight of 658.36 g/mol. Its IUPAC name is 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine
PubChem CID2826886
Molecular FormulaC20H14F12N8O4
Molecular Weight658.36 g/mol
Exact Mass658.09
IUPAC Name1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine
SMILESFC(F)(F)COc1nc(Nc2ccccc2Nc2nc(OCC(F)(F)F)nc(OCC(F)(F)F)n2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H14F12N8O4/c21-17(22,23)5-41-13-35-11(36-14(39-13)42-6-18(24,25)26)33-9-3-1-2-4-10(9)34-12-37-15(43-7-19(27,28)29)40-16(38-12)44-8-20(30,31)32/h1-4H,5-8H2,(H,33,35,36,39)(H,34,37,38,40)
InChIKeyRRLXUJVKXBDSIF-UHFFFAOYSA-N
XLogP5.31
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.36
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine (CID 2826886) is 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine is FC(F)(F)COc1nc(Nc2ccccc2Nc2nc(OCC(F)(F)F)nc(OCC(F)(F)F)n2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine?
The InChIKey is RRLXUJVKXBDSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F12N8O4/c21-17(22,23)5-41-13-35-11(36-14(39-13)42-6-18(24,25)26)33-9-3-1-2-4-10(9)34-12-37-15(43-7-19(27,28)29)40-16(38-12)44-8-20(30,31)32/h1-4H,5-8H2,(H,33,35,36,39)(H,34,37,38,40).
What are the key properties of 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine?
1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine has a molecular weight of 658.36 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 2826886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).