3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid

C12H15F2NO4S — CID 115427654

IUPAC3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-12(2,10(16)17)7-15-8-5-3-4-6-9(8)20(18,19)11(13)14/h3-6,11,15H,7H2,1-2H3,(H,16,17)
InChIKeyZSKANKCYTIBISM-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.21
Rot. Bonds6

About 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid

3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid (PubChem CID 115427654) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
PubChem CID115427654
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-12(2,10(16)17)7-15-8-5-3-4-6-9(8)20(18,19)11(13)14/h3-6,11,15H,7H2,1-2H3,(H,16,17)
InChIKeyZSKANKCYTIBISM-UHFFFAOYSA-N
XLogP2.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 103705332
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
CID 106108570
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
N-[2-(difluoromethylsulfonyl)phenyl]-2-(ethylamino)acetamide
CID 60703571
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid (CID 115427654) is 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid is CC(C)(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid?
The InChIKey is ZSKANKCYTIBISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-12(2,10(16)17)7-15-8-5-3-4-6-9(8)20(18,19)11(13)14/h3-6,11,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid?
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).