methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate

C12H14F3NO2S — CID 115352467

IUPACmethyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
SMILESCCC(Nc1ccccc1SC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H14F3NO2S/c1-3-8(11(17)18-2)16-9-6-4-5-7-10(9)19-12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeySAPUQCGLMIGKTQ-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate

methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate (PubChem CID 115352467) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
PubChem CID115352467
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Namemethyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
SMILESCCC(Nc1ccccc1SC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H14F3NO2S/c1-3-8(11(17)18-2)16-9-6-4-5-7-10(9)19-12(13,14)15/h4-8,16H,3H2,1-2H3
InChIKeySAPUQCGLMIGKTQ-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate?
The IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate (CID 115352467) is methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate.
What is the SMILES notation for methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate?
The canonical SMILES for methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate is CCC(Nc1ccccc1SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate?
The InChIKey is SAPUQCGLMIGKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-3-8(11(17)18-2)16-9-6-4-5-7-10(9)19-12(13,14)15/h4-8,16H,3H2,1-2H3.
What are the key properties of methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate?
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate has a molecular weight of 293.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate is sourced from PubChem (CID 115352467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).