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

C15H19F2NO3S — CID 17487717

IUPAC4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO3S/c1-3-15(4-2,13(20)21)9-12(19)18-10-5-7-11(8-6-10)22-14(16)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySVBBDJHUSODAQO-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.22
Rot. Bonds8

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

4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 17487717) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID17487717
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO3S/c1-3-15(4-2,13(20)21)9-12(19)18-10-5-7-11(8-6-10)22-14(16)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySVBBDJHUSODAQO-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid (CID 17487717) is 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1ccc(SC(F)F)cc1)C(=O)O.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is SVBBDJHUSODAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-3-15(4-2,13(20)21)9-12(19)18-10-5-7-11(8-6-10)22-14(16)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 331.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 17487717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).