2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile

C13H15F2NO2S — CID 107886675

IUPAC2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2S/c1-3-4-9(2)13(8-16)19(17,18)10-5-6-11(14)12(15)7-10/h5-7,9,13H,3-4H2,1-2H3
InChIKeyCBUXBGQEYPIEHQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.07
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile

2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile (PubChem CID 107886675) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
PubChem CID107886675
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2S/c1-3-4-9(2)13(8-16)19(17,18)10-5-6-11(14)12(15)7-10/h5-7,9,13H,3-4H2,1-2H3
InChIKeyCBUXBGQEYPIEHQ-UHFFFAOYSA-N
XLogP3.07
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile (CID 107886675) is 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile is CCCC(C)C(C#N)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile?
The InChIKey is CBUXBGQEYPIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c1-3-4-9(2)13(8-16)19(17,18)10-5-6-11(14)12(15)7-10/h5-7,9,13H,3-4H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile?
2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile has a molecular weight of 287.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile is sourced from PubChem (CID 107886675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).