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

C12H15F2NO4S — CID 65226230

IUPAC2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-2-8(11(16)17)7-15-9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12,15H,2,7H2,1H3,(H,16,17)
InChIKeyRNAAVRGGSFDHBS-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.21
Rot. Bonds7

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

2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid (PubChem CID 65226230) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid
PubChem CID65226230
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-2-8(11(16)17)7-15-9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12,15H,2,7H2,1H3,(H,16,17)
InChIKeyRNAAVRGGSFDHBS-UHFFFAOYSA-N
XLogP2.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid (CID 65226230) is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid is CCC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid?
The InChIKey is RNAAVRGGSFDHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-8(11(16)17)7-15-9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12,15H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid?
2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 65226230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).