4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid

C13H15F2NO3S — CID 103496914

IUPAC4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-3-5-10(6-4-9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyJTUQXTQOLSPGNO-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid

4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496914) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496914
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-3-5-10(6-4-9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyJTUQXTQOLSPGNO-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
(2S)-2-(4-chlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbutanamide
CID 7944876
4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 89206193
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430753
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
CID 21203392
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9248974

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496914) is 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is JTUQXTQOLSPGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-3-5-10(6-4-9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 303.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).