1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one

C10H9BrF3N3O2 — CID 162593284

IUPAC1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c1-2-9(18)7-4-3-6(11)5-8(7)15-16-17-19-10(12,13)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyFCDIDSTVGRJPFJ-UHFFFAOYSA-N
MW340.10 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one

1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one (PubChem CID 162593284) has the molecular formula C10H9BrF3N3O2 and a molecular weight of 340.10 g/mol. Its IUPAC name is 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one
PubChem CID162593284
Molecular FormulaC10H9BrF3N3O2
Molecular Weight340.10 g/mol
Exact Mass338.98
IUPAC Name1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O2/c1-2-9(18)7-4-3-6(11)5-8(7)15-16-17-19-10(12,13)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyFCDIDSTVGRJPFJ-UHFFFAOYSA-N
XLogP4.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one (CID 162593284) is 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one is CCC(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one?
The InChIKey is FCDIDSTVGRJPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O2/c1-2-9(18)7-4-3-6(11)5-8(7)15-16-17-19-10(12,13)14/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one?
1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one has a molecular weight of 340.10 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one is sourced from PubChem (CID 162593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).