[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate

C15H19F2NO3S — CID 7950884

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H19F2NO3S/c1-15(2,3)8-13(20)21-9-12(19)18-10-4-6-11(7-5-10)22-14(16)17/h4-7,14H,8-9H2,1-3H3,(H,18,19)
InChIKeyOHADXAMFFBIEQK-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.92
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 7950884) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID7950884
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H19F2NO3S/c1-15(2,3)8-13(20)21-9-12(19)18-10-4-6-11(7-5-10)22-14(16)17/h4-7,14H,8-9H2,1-3H3,(H,18,19)
InChIKeyOHADXAMFFBIEQK-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate (CID 7950884) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is OHADXAMFFBIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-15(2,3)8-13(20)21-9-12(19)18-10-4-6-11(7-5-10)22-14(16)17/h4-7,14H,8-9H2,1-3H3,(H,18,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 331.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).