4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

C13H17F2NO2S — CID 75380070

IUPAC4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeySQWJOBPSUVEYGN-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.08
Rot. Bonds6

About 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (PubChem CID 75380070) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
PubChem CID75380070
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeySQWJOBPSUVEYGN-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (CID 75380070) is 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCS(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The InChIKey is SQWJOBPSUVEYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide has a molecular weight of 289.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 75380070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).