1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione

C13H11BrF5N3O3 — CID 138527009

IUPAC1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione
SMILESCC(C(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F)C(=O)C(C)(F)F
InChIInChI=1S/C13H11BrF5N3O3/c1-6(11(24)12(2,15)16)10(23)8-4-3-7(14)5-9(8)20-21-22-25-13(17,18)19/h3-6H,1-2H3,(H,20,22)
InChIKeyDEMJMPGGLKUKLO-UHFFFAOYSA-N
MW432.14 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione

1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione (PubChem CID 138527009) has the molecular formula C13H11BrF5N3O3 and a molecular weight of 432.14 g/mol. Its IUPAC name is 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione.

Molecular Properties

Compound Name1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione
PubChem CID138527009
Molecular FormulaC13H11BrF5N3O3
Molecular Weight432.14 g/mol
Exact Mass430.99
IUPAC Name1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione
SMILESCC(C(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F)C(=O)C(C)(F)F
InChIInChI=1S/C13H11BrF5N3O3/c1-6(11(24)12(2,15)16)10(23)8-4-3-7(14)5-9(8)20-21-22-25-13(17,18)19/h3-6H,1-2H3,(H,20,22)
InChIKeyDEMJMPGGLKUKLO-UHFFFAOYSA-N
XLogP4.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one
CID 162593284
1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
CID 158756605
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389
5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43088976
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
1-(2,4-dibromophenyl)-2,2-dimethylpropan-1-one
CID 107944461
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione?
The IUPAC name of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione (CID 138527009) is 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione.
What is the SMILES notation for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione?
The canonical SMILES for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione is CC(C(=O)c1ccc(Br)cc1/N=N/NOC(F)(F)F)C(=O)C(C)(F)F.
What is the InChIKey of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione?
The InChIKey is DEMJMPGGLKUKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF5N3O3/c1-6(11(24)12(2,15)16)10(23)8-4-3-7(14)5-9(8)20-21-22-25-13(17,18)19/h3-6H,1-2H3,(H,20,22).
What are the key properties of 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione?
1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione has a molecular weight of 432.14 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione is sourced from PubChem (CID 138527009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).