2-methyl-N-thionitroso-6-(trifluoromethyl)aniline

C8H7F3N2S — CID 161333009

IUPAC2-methyl-N-thionitroso-6-(trifluoromethyl)aniline
SMILESCc1cccc(C(F)(F)F)c1NN=S
InChIInChI=1S/C8H7F3N2S/c1-5-3-2-4-6(8(9,10)11)7(5)12-13-14/h2-4H,1H3,(H,12,14)
InChIKeyVLQZEGULQDBRBO-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.07
Rot. Bonds2

About 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline

2-methyl-N-thionitroso-6-(trifluoromethyl)aniline (PubChem CID 161333009) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-thionitroso-6-(trifluoromethyl)aniline
PubChem CID161333009
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name2-methyl-N-thionitroso-6-(trifluoromethyl)aniline
SMILESCc1cccc(C(F)(F)F)c1NN=S
InChIInChI=1S/C8H7F3N2S/c1-5-3-2-4-6(8(9,10)11)7(5)12-13-14/h2-4H,1H3,(H,12,14)
InChIKeyVLQZEGULQDBRBO-UHFFFAOYSA-N
XLogP3.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-(trifluoromethyl)phenol
CID 14672062
N,2-dimethyl-6-[[2-(trifluoromethyl)phenyl]iminomethyl]aniline
CID 20749228
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
1-methyl-7-(trifluoromethyl)chrysene
CID 58362219
3,4-dimethyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110504935
N'-(2,6-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]propanediamide
CID 108953788
2-N-methyl-3-(trifluoromethyl)benzene-1,2-diamine
CID 121415871
2-[(2-tert-butyl-6-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339101
3-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 9060609
1,2-difluoro-3-(trifluoromethyl)benzene;propane;1,2,3-trimethylbenzene
CID 143472614
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
2-hydrazinyl-3-(trifluoromethyl)phenol
CID 131057734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline?
The IUPAC name of 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline (CID 161333009) is 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline is Cc1cccc(C(F)(F)F)c1NN=S.
What is the InChIKey of 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline?
The InChIKey is VLQZEGULQDBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c1-5-3-2-4-6(8(9,10)11)7(5)12-13-14/h2-4H,1H3,(H,12,14).
What are the key properties of 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline?
2-methyl-N-thionitroso-6-(trifluoromethyl)aniline has a molecular weight of 220.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-thionitroso-6-(trifluoromethyl)aniline is sourced from PubChem (CID 161333009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).