4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline

C9H10F3NOS — CID 81182795

IUPAC4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESCc1ccc(N)c(S(=O)CC(F)(F)F)c1
InChIInChI=1S/C9H10F3NOS/c1-6-2-3-7(13)8(4-6)15(14)5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyAEGJTZVDPJSUFU-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.25
Rot. Bonds2

About 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline

4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline (PubChem CID 81182795) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline
PubChem CID81182795
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESCc1ccc(N)c(S(=O)CC(F)(F)F)c1
InChIInChI=1S/C9H10F3NOS/c1-6-2-3-7(13)8(4-6)15(14)5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyAEGJTZVDPJSUFU-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.25
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-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline (CID 81182795) is 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline is Cc1ccc(N)c(S(=O)CC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The InChIKey is AEGJTZVDPJSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-6-2-3-7(13)8(4-6)15(14)5-9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline?
4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline has a molecular weight of 237.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline is sourced from PubChem (CID 81182795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).