2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol

C25H17F6N7O4 — CID 135400285

IUPAC2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O
InChIInChI=1S/C25H17F6N7O4/c26-24(27,28)20(25(29,30)31)42-23-34-21(36-32-14-15-8-7-13-18(19(15)39)38(40)41)33-22(35-23)37(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20,39H,(H,33,34,35,36)/b32-14+
InChIKeyIDZJESXQUULSIQ-HIWRWHBISA-N
MW593.44 g/mol
LogP6.27
Rot. Bonds9

About 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol

2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135400285) has the molecular formula C25H17F6N7O4 and a molecular weight of 593.44 g/mol. Its IUPAC name is 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
PubChem CID135400285
Molecular FormulaC25H17F6N7O4
Molecular Weight593.44 g/mol
Exact Mass593.12
IUPAC Name2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O
InChIInChI=1S/C25H17F6N7O4/c26-24(27,28)20(25(29,30)31)42-23-34-21(36-32-14-15-8-7-13-18(19(15)39)38(40)41)33-22(35-23)37(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20,39H,(H,33,34,35,36)/b32-14+
InChIKeyIDZJESXQUULSIQ-HIWRWHBISA-N
XLogP6.27
TPSA138.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136878215
2-[(Z)-[[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136898159
2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135606257
2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479251
2-nitro-6-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 5122448
2-nitro-6-[(E)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137060145
2-hydroxy-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135642279
1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
CID 137076602
4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136695903
2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135906066
2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479235
2-nitro-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 5006377

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?
The IUPAC name of 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 135400285) is 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.
What is the SMILES notation for 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?
The canonical SMILES for 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O.
What is the InChIKey of 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?
The InChIKey is IDZJESXQUULSIQ-HIWRWHBISA-N. The full InChI is InChI=1S/C25H17F6N7O4/c26-24(27,28)20(25(29,30)31)42-23-34-21(36-32-14-15-8-7-13-18(19(15)39)38(40)41)33-22(35-23)37(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20,39H,(H,33,34,35,36)/b32-14+.
What are the key properties of 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?
2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 593.44 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135400285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).