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

C13H15F2NO3S — CID 119133790

IUPAC4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cccc(SC(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-10(17)16-8-4-3-5-9(6-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRLOFEZQHOLUVPL-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.44
Rot. Bonds6

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

4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133790) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133790
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cccc(SC(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-10(17)16-8-4-3-5-9(6-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRLOFEZQHOLUVPL-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(difluoromethylsulfanyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119770523
N-[3-(difluoromethylsulfanyl)phenyl]acetamide
CID 4963031
3-amino-N-[3-(difluoromethylsulfanyl)phenyl]propanamide
CID 119315962
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]butanamide
CID 119315980
N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119770513
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide
CID 120591462
2-amino-N-[3-(difluoromethylsulfanyl)phenyl]-2-methylpentanamide
CID 119770554
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride
CID 120591461
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[3-(difluoromethylsulfanyl)phenyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 72688028
2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid
CID 119259712
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133790) is 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1cccc(SC(F)F)c1)C(=O)O.
What is the InChIKey of 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is RLOFEZQHOLUVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-13(2,11(18)19)7-10(17)16-8-4-3-5-9(6-8)20-12(14)15/h3-6,12H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 303.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).