2-methyl-6-(trifluoromethylsulfinyl)aniline

C8H8F3NOS — CID 81187063

IUPAC2-methyl-6-(trifluoromethylsulfinyl)aniline
SMILESCc1cccc(S(=O)C(F)(F)F)c1N
InChIInChI=1S/C8H8F3NOS/c1-5-3-2-4-6(7(5)12)14(13)8(9,10)11/h2-4H,12H2,1H3
InChIKeyKGWWJPMWLZASAI-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.20
Rot. Bonds1

About 2-methyl-6-(trifluoromethylsulfinyl)aniline

2-methyl-6-(trifluoromethylsulfinyl)aniline (PubChem CID 81187063) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethylsulfinyl)aniline
PubChem CID81187063
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name2-methyl-6-(trifluoromethylsulfinyl)aniline
SMILESCc1cccc(S(=O)C(F)(F)F)c1N
InChIInChI=1S/C8H8F3NOS/c1-5-3-2-4-6(7(5)12)14(13)8(9,10)11/h2-4H,12H2,1H3
InChIKeyKGWWJPMWLZASAI-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 12678668
CID 12678668
CID 2782732
CID 2782732
CID 825453
CID 825453
CID 12528492
CID 12528492
CID 43188415
CID 43188415
CID 13070055
CID 13070055
CID 79006183
CID 79006183
CID 22316757
CID 22316757
CID 53864809
CID 53864809
CID 15486621
CID 15486621
CID 112724106
CID 112724106
CID 129828007
CID 129828007

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethylsulfinyl)aniline?
The IUPAC name of 2-methyl-6-(trifluoromethylsulfinyl)aniline (CID 81187063) is 2-methyl-6-(trifluoromethylsulfinyl)aniline.
What is the SMILES notation for 2-methyl-6-(trifluoromethylsulfinyl)aniline?
The canonical SMILES for 2-methyl-6-(trifluoromethylsulfinyl)aniline is Cc1cccc(S(=O)C(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-(trifluoromethylsulfinyl)aniline?
The InChIKey is KGWWJPMWLZASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-5-3-2-4-6(7(5)12)14(13)8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of 2-methyl-6-(trifluoromethylsulfinyl)aniline?
2-methyl-6-(trifluoromethylsulfinyl)aniline has a molecular weight of 223.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethylsulfinyl)aniline is sourced from PubChem (CID 81187063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).