6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine

C27H28F3N9O — CID 89187671

IUPAC6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(NCOC(F)(F)F)c1
InChIInChI=1S/C27H28F3N9O/c1-3-39(4-2)21-15-16-22(23(17-21)31-18-40-27(28,29)30)37-38-26-35-24(32-19-11-7-5-8-12-19)34-25(36-26)33-20-13-9-6-10-14-20/h5-17,31H,3-4,18H2,1-2H3,(H2,32,33,34,35,36)/b38-37+
InChIKeyCFVGBJVKXLEJQY-HEFFKOSUSA-N
MW551.58 g/mol
LogP7.53
Rot. Bonds12

About 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine

6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine (PubChem CID 89187671) has the molecular formula C27H28F3N9O and a molecular weight of 551.58 g/mol. Its IUPAC name is 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
PubChem CID89187671
Molecular FormulaC27H28F3N9O
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Name6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(NCOC(F)(F)F)c1
InChIInChI=1S/C27H28F3N9O/c1-3-39(4-2)21-15-16-22(23(17-21)31-18-40-27(28,29)30)37-38-26-35-24(32-19-11-7-5-8-12-19)34-25(36-26)33-20-13-9-6-10-14-20/h5-17,31H,3-4,18H2,1-2H3,(H2,32,33,34,35,36)/b38-37+
InChIKeyCFVGBJVKXLEJQY-HEFFKOSUSA-N
XLogP7.53
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine (CID 89187671) is 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1ccc(/N=N/c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(NCOC(F)(F)F)c1.
What is the InChIKey of 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CFVGBJVKXLEJQY-HEFFKOSUSA-N. The full InChI is InChI=1S/C27H28F3N9O/c1-3-39(4-2)21-15-16-22(23(17-21)31-18-40-27(28,29)30)37-38-26-35-24(32-19-11-7-5-8-12-19)34-25(36-26)33-20-13-9-6-10-14-20/h5-17,31H,3-4,18H2,1-2H3,(H2,32,33,34,35,36)/b38-37+.
What are the key properties of 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine?
6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 551.58 g/mol, XLogP of 7.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(diethylamino)-2-(trifluoromethoxymethylamino)phenyl]diazenyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 89187671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).