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

C13H15F2NO3S — CID 103496077

IUPAC4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-5-3-4-6-10(9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyPEEUXTZJRVDJIC-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.30
Rot. Bonds6

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

4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496077) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496077
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-5-3-4-6-10(9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyPEEUXTZJRVDJIC-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-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
CID 65225730
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232
4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496989
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496077) is 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is PEEUXTZJRVDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-7(8(2)12(18)19)11(17)16-9-5-3-4-6-10(9)20-13(14)15/h3-8,13H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid?
4-[2-(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-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).