(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one

C16H9BrF3N3O4 — CID 135521683

IUPAC(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one
SMILESO=C(C(/N=N/c1cccc([N+](=O)[O-])c1)=C(\O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H9BrF3N3O4/c17-10-6-4-9(5-7-10)14(24)13(15(25)16(18,19)20)22-21-11-2-1-3-12(8-11)23(26)27/h1-8,24H/b14-13+,22-21+
InChIKeyIOHVMSKBYAEBNM-YTHQKGAESA-N
MW444.16 g/mol
LogP5.50
Rot. Bonds5

About (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one

(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one (PubChem CID 135521683) has the molecular formula C16H9BrF3N3O4 and a molecular weight of 444.16 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one
PubChem CID135521683
Molecular FormulaC16H9BrF3N3O4
Molecular Weight444.16 g/mol
Exact Mass442.97
IUPAC Name(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one
SMILESO=C(C(/N=N/c1cccc([N+](=O)[O-])c1)=C(\O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H9BrF3N3O4/c17-10-6-4-9(5-7-10)14(24)13(15(25)16(18,19)20)22-21-11-2-1-3-12(8-11)23(26)27/h1-8,24H/b14-13+,22-21+
InChIKeyIOHVMSKBYAEBNM-YTHQKGAESA-N
XLogP5.50
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.16
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787
bis(3-nitrophenyl)diazene
CID 10858607
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
5-bromo-3-[(3-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 3902609
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one (CID 135521683) is (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one is O=C(C(/N=N/c1cccc([N+](=O)[O-])c1)=C(\O)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one?
The InChIKey is IOHVMSKBYAEBNM-YTHQKGAESA-N. The full InChI is InChI=1S/C16H9BrF3N3O4/c17-10-6-4-9(5-7-10)14(24)13(15(25)16(18,19)20)22-21-11-2-1-3-12(8-11)23(26)27/h1-8,24H/b14-13+,22-21+.
What are the key properties of (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one?
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one has a molecular weight of 444.16 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one is sourced from PubChem (CID 135521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).