2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol

C21H24F3N3O3 — CID 135804131

IUPAC2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H24F3N3O3/c1-19(2,3)13-9-14(20(4,5)6)18(28)16(10-13)26-25-15-8-7-12(21(22,23)24)11-17(15)27(29)30/h7-11,28H,1-6H3/b26-25+
InChIKeyVLKLKMFZBGODJH-OCEACIFDSA-N
MW423.44 g/mol
LogP7.33
Rot. Bonds3

About 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol

2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol (PubChem CID 135804131) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
PubChem CID135804131
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H24F3N3O3/c1-19(2,3)13-9-14(20(4,5)6)18(28)16(10-13)26-25-15-8-7-12(21(22,23)24)11-17(15)27(29)30/h7-11,28H,1-6H3/b26-25+
InChIKeyVLKLKMFZBGODJH-OCEACIFDSA-N
XLogP7.33
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
CID 136746762
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
CID 135411656
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
6-fluoro-3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 135836832
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 3559649
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
CID 135738326
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135708769
CID 102194577
CID 102194577
2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol (CID 135804131) is 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol is CC(C)(C)c1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol?
The InChIKey is VLKLKMFZBGODJH-OCEACIFDSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-19(2,3)13-9-14(20(4,5)6)18(28)16(10-13)26-25-15-8-7-12(21(22,23)24)11-17(15)27(29)30/h7-11,28H,1-6H3/b26-25+.
What are the key properties of 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol?
2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol has a molecular weight of 423.44 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol is sourced from PubChem (CID 135804131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).