4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline

C9H10F3NS — CID 79141260

IUPAC4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccc(N)cc1SCC(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyVBZNOLZXPVAZJM-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.23
Rot. Bonds2

About 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline

4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 79141260) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID79141260
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccc(N)cc1SCC(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyVBZNOLZXPVAZJM-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)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

4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanehydrazide
CID 79631389
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
CID 79140779
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline (CID 79141260) is 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1ccc(N)cc1SCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is VBZNOLZXPVAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-6-2-3-7(13)4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline?
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 79141260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).