2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid

C12H14F3NO4S — CID 65226240

IUPAC2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-2-8(11(17)18)7-16-9-5-3-4-6-10(9)21(19,20)12(13,14)15/h3-6,8,16H,2,7H2,1H3,(H,17,18)
InChIKeyUSFKVGGWUCAUOT-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.50
Rot. Bonds6

About 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid

2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid (PubChem CID 65226240) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid
PubChem CID65226240
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO4S/c1-2-8(11(17)18)7-16-9-5-3-4-6-10(9)21(19,20)12(13,14)15/h3-6,8,16H,2,7H2,1H3,(H,17,18)
InChIKeyUSFKVGGWUCAUOT-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid (CID 65226240) is 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid is CCC(CNc1ccccc1S(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid?
The InChIKey is USFKVGGWUCAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-8(11(17)18)7-16-9-5-3-4-6-10(9)21(19,20)12(13,14)15/h3-6,8,16H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid?
2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethylsulfonyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 65226240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).