2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile

C15H9ClF3N5 — CID 54100930

IUPAC2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N5/c16-11-4-6-12(7-5-11)21-23-14(9-20)24-22-13-3-1-2-10(8-13)15(17,18)19/h1-8,14H/b23-21+,24-22+
InChIKeyNALNUAYCWBFDNX-MBALSZOMSA-N
MW351.72 g/mol
LogP6.08
Rot. Bonds4

About 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile

2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile (PubChem CID 54100930) has the molecular formula C15H9ClF3N5 and a molecular weight of 351.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile
PubChem CID54100930
Molecular FormulaC15H9ClF3N5
Molecular Weight351.72 g/mol
Exact Mass351.05
IUPAC Name2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile
SMILESN#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N5/c16-11-4-6-12(7-5-11)21-23-14(9-20)24-22-13-3-1-2-10(8-13)15(17,18)19/h1-8,14H/b23-21+,24-22+
InChIKeyNALNUAYCWBFDNX-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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Related Compounds

CID 44579137
CID 44579137
CID 19441
CID 19441
CID 44579096
CID 44579096
CID 71575406
CID 71575406
CID 13671861
CID 13671861
CID 168326472
CID 168326472
CID 177699275
CID 177699275
CID 13184096
CID 13184096
CID 11176672
CID 11176672
CID 23338733
CID 23338733
CID 43154616
CID 43154616
CID 53735942
CID 53735942

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile (CID 54100930) is 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile is N#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
The InChIKey is NALNUAYCWBFDNX-MBALSZOMSA-N. The full InChI is InChI=1S/C15H9ClF3N5/c16-11-4-6-12(7-5-11)21-23-14(9-20)24-22-13-3-1-2-10(8-13)15(17,18)19/h1-8,14H/b23-21+,24-22+.
What are the key properties of 2-[(4-chlorophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile?
2-[(4-chlorophenyl)diazenyl]-2-[[3-(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-[[3-(trifluoromethyl)phenyl]diazenyl]acetonitrile is sourced from PubChem (CID 54100930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).