2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile

C15H9ClF3N5 — CID 54499033

IUPAC2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N5/c16-11-3-7-13(8-4-11)22-24-14(9-20)23-21-12-5-1-10(2-6-12)15(17,18)19/h1-8,14H/b23-21+,24-22+
InChIKeyYBDLNFKENAIGJE-MBALSZOMSA-N
MW351.72 g/mol
LogP6.08
Rot. Bonds4

About 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile

2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile (PubChem CID 54499033) has the molecular formula C15H9ClF3N5 and a molecular weight of 351.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
PubChem CID54499033
Molecular FormulaC15H9ClF3N5
Molecular Weight351.72 g/mol
Exact Mass351.05
IUPAC Name2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N5/c16-11-3-7-13(8-4-11)22-24-14(9-20)23-21-12-5-1-10(2-6-12)15(17,18)19/h1-8,14H/b23-21+,24-22+
InChIKeyYBDLNFKENAIGJE-MBALSZOMSA-N
XLogP6.08
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile (CID 54499033) is 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile is N#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The InChIKey is YBDLNFKENAIGJE-MBALSZOMSA-N. The full InChI is InChI=1S/C15H9ClF3N5/c16-11-3-7-13(8-4-11)22-24-14(9-20)23-21-12-5-1-10(2-6-12)15(17,18)19/h1-8,14H/b23-21+,24-22+.
What are the key properties of 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile has a molecular weight of 351.72 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)diazenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]acetonitrile is sourced from PubChem (CID 54499033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).