3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline

C14H12F3N3 — CID 125464946

IUPAC3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3/c1-9-7-11(18)5-6-13(9)20-19-12-4-2-3-10(8-12)14(15,16)17/h2-8H,18H2,1H3/b20-19+
InChIKeyOKRFKLYROVSVIK-FMQUCBEESA-N
MW279.27 g/mol
LogP5.01
Rot. Bonds2

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

3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline (PubChem CID 125464946) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline
PubChem CID125464946
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3/c1-9-7-11(18)5-6-13(9)20-19-12-4-2-3-10(8-12)14(15,16)17/h2-8H,18H2,1H3/b20-19+
InChIKeyOKRFKLYROVSVIK-FMQUCBEESA-N
XLogP5.01
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.27
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline?
The IUPAC name of 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline (CID 125464946) is 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline.
What is the SMILES notation for 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline?
The canonical SMILES for 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline is Cc1cc(N)ccc1/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline?
The InChIKey is OKRFKLYROVSVIK-FMQUCBEESA-N. The full InChI is InChI=1S/C14H12F3N3/c1-9-7-11(18)5-6-13(9)20-19-12-4-2-3-10(8-12)14(15,16)17/h2-8H,18H2,1H3/b20-19+.
What are the key properties of 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline?
3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline has a molecular weight of 279.27 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline is sourced from PubChem (CID 125464946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).