methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate

C11H12F3NO4S — CID 846852

IUPACmethyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C11H12F3NO4S/c1-19-10(16)7-15(20(2,17)18)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3
InChIKeyCEIUBGFOZQVOFN-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate

methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 846852) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate
PubChem CID846852
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Namemethyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C11H12F3NO4S/c1-19-10(16)7-15(20(2,17)18)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3
InChIKeyCEIUBGFOZQVOFN-UHFFFAOYSA-N
XLogP1.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate (CID 846852) is methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate is COC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is CEIUBGFOZQVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-19-10(16)7-15(20(2,17)18)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate?
methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 311.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 846852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).