2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile

C15H7Cl3F3N5 — CID 54209011

IUPAC2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(C(F)(F)F)cc1)/N=N/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3F3N5/c16-9-5-11(17)14(12(18)6-9)26-25-13(7-22)24-23-10-3-1-8(2-4-10)15(19,20)21/h1-6,13H/b24-23+,26-25+
InChIKeyPUPJRCGRQHDBBR-QSZPNPOGSA-N
MW420.61 g/mol
LogP7.38
Rot. Bonds4

About 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile

2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile (PubChem CID 54209011) has the molecular formula C15H7Cl3F3N5 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile.

Molecular Properties

Compound Name2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
PubChem CID54209011
Molecular FormulaC15H7Cl3F3N5
Molecular Weight420.61 g/mol
Exact Mass418.97
IUPAC Name2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(C(F)(F)F)cc1)/N=N/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3F3N5/c16-9-5-11(17)14(12(18)6-9)26-25-13(7-22)24-23-10-3-1-8(2-4-10)15(19,20)21/h1-6,13H/b24-23+,26-25+
InChIKeyPUPJRCGRQHDBBR-QSZPNPOGSA-N
XLogP7.38
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 126508059
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CID 134985438
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CID 11372606
CID 11372606
CID 11396913
CID 11396913
CID 21982150
CID 21982150
CID 53735942
CID 53735942
CID 53738720
CID 53738720
CID 53811513
CID 53811513
CID 53853770
CID 53853770
CID 53930554
CID 53930554
CID 54055344
CID 54055344
CID 54100930
CID 54100930

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The IUPAC name of 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile (CID 54209011) is 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile.
What is the SMILES notation for 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The canonical SMILES for 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile is N#CC(/N=N/c1ccc(C(F)(F)F)cc1)/N=N/c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The InChIKey is PUPJRCGRQHDBBR-QSZPNPOGSA-N. The full InChI is InChI=1S/C15H7Cl3F3N5/c16-9-5-11(17)14(12(18)6-9)26-25-13(7-22)24-23-10-3-1-8(2-4-10)15(19,20)21/h1-6,13H/b24-23+,26-25+.
What are the key properties of 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile has a molecular weight of 420.61 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trichlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile is sourced from PubChem (CID 54209011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).