3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline

C14H12F3N3 — CID 154360261

IUPAC3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline
SMILESCc1c(/N=N/c2ccccc2)ccc(N)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3/c1-9-12(20-19-10-5-3-2-4-6-10)8-7-11(18)13(9)14(15,16)17/h2-8H,18H2,1H3/b20-19+
InChIKeyVFEYELNPUUPBMM-FMQUCBEESA-N
MW279.27 g/mol
LogP5.01
Rot. Bonds2

About 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline

3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline (PubChem CID 154360261) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline
PubChem CID154360261
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline
SMILESCc1c(/N=N/c2ccccc2)ccc(N)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3/c1-9-12(20-19-10-5-3-2-4-6-10)8-7-11(18)13(9)14(15,16)17/h2-8H,18H2,1H3/b20-19+
InChIKeyVFEYELNPUUPBMM-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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Related Compounds

2-methyl-4-phenyldiazenylbenzene-1,3-diamine;hydrochloride
CID 3019870
2-[[2-[(2-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]aniline
CID 56927616
4,5-dimethyl-2-phenyldiazenylaniline
CID 88743909
2,6-dimethyl-3-phenyldiazenylphenol
CID 90731242
3-methyl-2,4-bis(phenyldiazenyl)phenol
CID 165356991
methyl-(4-phenyldiazenylnaphthalen-1-yl)diazene
CID 89279758
2-methyl-4-phenyldiazenylbenzene-1,3-diol
CID 151351632
2-methyl-4-[(4-methylphenyl)diazenyl]benzene-1,3-diamine
CID 95930154
3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline
CID 125464946
1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171027981
4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]aniline
CID 88557770
ethane;(2-methylphenyl)-phenyldiazene;propane
CID 143988882

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline (CID 154360261) is 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline is Cc1c(/N=N/c2ccccc2)ccc(N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline?
The InChIKey is VFEYELNPUUPBMM-FMQUCBEESA-N. The full InChI is InChI=1S/C14H12F3N3/c1-9-12(20-19-10-5-3-2-4-6-10)8-7-11(18)13(9)14(15,16)17/h2-8H,18H2,1H3/b20-19+.
What are the key properties of 3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)aniline?
3-methyl-4-phenyldiazenyl-2-(trifluoromethyl)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-phenyldiazenyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 154360261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).