4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile

C11H5BrCl2F3N3O — CID 19993708

IUPAC4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile
SMILESN#CC(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)CBr
InChIInChI=1S/C11H5BrCl2F3N3O/c12-3-9(21)8(4-18)19-20-10-6(13)1-5(2-7(10)14)11(15,16)17/h1-2,8H,3H2/b20-19+
InChIKeyPDHXFKIGBWNXSW-FMQUCBEESA-N
MW402.99 g/mol
LogP4.95
Rot. Bonds4

About 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile

4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile (PubChem CID 19993708) has the molecular formula C11H5BrCl2F3N3O and a molecular weight of 402.99 g/mol. Its IUPAC name is 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile
PubChem CID19993708
Molecular FormulaC11H5BrCl2F3N3O
Molecular Weight402.99 g/mol
Exact Mass400.89
IUPAC Name4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile
SMILESN#CC(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)CBr
InChIInChI=1S/C11H5BrCl2F3N3O/c12-3-9(21)8(4-18)19-20-10-6(13)1-5(2-7(10)14)11(15,16)17/h1-2,8H,3H2/b20-19+
InChIKeyPDHXFKIGBWNXSW-FMQUCBEESA-N
XLogP4.95
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile?
The IUPAC name of 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile (CID 19993708) is 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile.
What is the SMILES notation for 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile?
The canonical SMILES for 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile is N#CC(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)CBr.
What is the InChIKey of 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile?
The InChIKey is PDHXFKIGBWNXSW-FMQUCBEESA-N. The full InChI is InChI=1S/C11H5BrCl2F3N3O/c12-3-9(21)8(4-18)19-20-10-6(13)1-5(2-7(10)14)11(15,16)17/h1-2,8H,3H2/b20-19+.
What are the key properties of 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile?
4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile has a molecular weight of 402.99 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-3-oxobutanenitrile is sourced from PubChem (CID 19993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).