4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline

C17H16Cl2F3N3 — CID 2825078

IUPAC4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2F3N3/c1-3-25(4-2)13-7-5-12(6-8-13)23-24-16-14(18)9-11(10-15(16)19)17(20,21)22/h5-10H,3-4H2,1-2H3/b24-23+
InChIKeyBJOYZMOTHKNURR-WCWDXBQESA-N
MW390.24 g/mol
LogP7.27
Rot. Bonds5

About 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline

4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline (PubChem CID 2825078) has the molecular formula C17H16Cl2F3N3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline
PubChem CID2825078
Molecular FormulaC17H16Cl2F3N3
Molecular Weight390.24 g/mol
Exact Mass389.07
IUPAC Name4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2F3N3/c1-3-25(4-2)13-7-5-12(6-8-13)23-24-16-14(18)9-11(10-15(16)19)17(20,21)22/h5-10H,3-4H2,1-2H3/b24-23+
InChIKeyBJOYZMOTHKNURR-WCWDXBQESA-N
XLogP7.27
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.24
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline?
The IUPAC name of 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline (CID 2825078) is 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline?
The InChIKey is BJOYZMOTHKNURR-WCWDXBQESA-N. The full InChI is InChI=1S/C17H16Cl2F3N3/c1-3-25(4-2)13-7-5-12(6-8-13)23-24-16-14(18)9-11(10-15(16)19)17(20,21)22/h5-10H,3-4H2,1-2H3/b24-23+.
What are the key properties of 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline?
4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline has a molecular weight of 390.24 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 2825078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).