4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline

C14H10F6N4 — CID 134604008

IUPAC4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(/N=N/c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N4/c15-13(16,17)9-5-7(1-3-11(9)21)23-24-8-2-4-12(22)10(6-8)14(18,19)20/h1-6H,21-22H2/b24-23+
InChIKeyPTJFFYXATRGGMN-WCWDXBQESA-N
MW348.25 g/mol
LogP5.30
Rot. Bonds2

About 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline

4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline (PubChem CID 134604008) has the molecular formula C14H10F6N4 and a molecular weight of 348.25 g/mol. Its IUPAC name is 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
PubChem CID134604008
Molecular FormulaC14H10F6N4
Molecular Weight348.25 g/mol
Exact Mass348.08
IUPAC Name4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(/N=N/c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N4/c15-13(16,17)9-5-7(1-3-11(9)21)23-24-8-2-4-12(22)10(6-8)14(18,19)20/h1-6H,21-22H2/b24-23+
InChIKeyPTJFFYXATRGGMN-WCWDXBQESA-N
XLogP5.30
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline (CID 134604008) is 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline is Nc1ccc(/N=N/c2ccc(N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline?
The InChIKey is PTJFFYXATRGGMN-WCWDXBQESA-N. The full InChI is InChI=1S/C14H10F6N4/c15-13(16,17)9-5-7(1-3-11(9)21)23-24-8-2-4-12(22)10(6-8)14(18,19)20/h1-6H,21-22H2/b24-23+.
What are the key properties of 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline?
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline has a molecular weight of 348.25 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).