2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline

C11H14F3NO2S — CID 81188113

IUPAC2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESCc1cccc(S(=O)CCOCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NO2S/c1-8-3-2-4-9(10(8)15)18(16)6-5-17-7-11(12,13)14/h2-4H,5-7,15H2,1H3
InChIKeyLFWMCBVNXIWNIM-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.26
Rot. Bonds5

About 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline

2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (PubChem CID 81188113) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
PubChem CID81188113
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESCc1cccc(S(=O)CCOCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NO2S/c1-8-3-2-4-9(10(8)15)18(16)6-5-17-7-11(12,13)14/h2-4H,5-7,15H2,1H3
InChIKeyLFWMCBVNXIWNIM-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (CID 81188113) is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The canonical SMILES for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is Cc1cccc(S(=O)CCOCC(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The InChIKey is LFWMCBVNXIWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-8-3-2-4-9(10(8)15)18(16)6-5-17-7-11(12,13)14/h2-4H,5-7,15H2,1H3.
What are the key properties of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline has a molecular weight of 281.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 81188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).