2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid

C11H12F3NO4S — CID 62638656

IUPAC2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c1-7(10(16)17)15(2)8-3-5-9(6-4-8)20(18,19)11(12,13)14/h3-7H,1-2H3,(H,16,17)
InChIKeyLGDWSEOOWJUARK-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.89
Rot. Bonds4

About 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid

2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid (PubChem CID 62638656) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
PubChem CID62638656
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c1-7(10(16)17)15(2)8-3-5-9(6-4-8)20(18,19)11(12,13)14/h3-7H,1-2H3,(H,16,17)
InChIKeyLGDWSEOOWJUARK-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid?
The IUPAC name of 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid (CID 62638656) is 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid.
What is the SMILES notation for 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid?
The canonical SMILES for 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid is CC(C(=O)O)N(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid?
The InChIKey is LGDWSEOOWJUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-7(10(16)17)15(2)8-3-5-9(6-4-8)20(18,19)11(12,13)14/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid?
2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid is sourced from PubChem (CID 62638656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).