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'}

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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).