3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid

C11H12F3NO4S — CID 79798707

IUPAC3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c1-10(9(16)17,11(12,13)14)15-7-3-5-8(6-4-7)20(2,18)19/h3-6,15H,1-2H3,(H,16,17)
InChIKeyNLYUQLJPHMEPLS-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.91
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid (PubChem CID 79798707) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid
PubChem CID79798707
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c1-10(9(16)17,11(12,13)14)15-7-3-5-8(6-4-7)20(2,18)19/h3-6,15H,1-2H3,(H,16,17)
InChIKeyNLYUQLJPHMEPLS-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
CID 61262117
N-fluoro-4-methylsulfonylaniline
CID 87383666
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
2-methyl-2-(methylamino)-N-(4-methylsulfonylphenyl)propanamide
CID 55121970
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid
CID 83064845
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
3-amino-3-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 64683356
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid (CID 79798707) is 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid is CC(Nc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid?
The InChIKey is NLYUQLJPHMEPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-10(9(16)17,11(12,13)14)15-7-3-5-8(6-4-7)20(2,18)19/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(4-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 79798707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).