6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile

C14H17F2NO2S — CID 106714649

IUPAC6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2S/c1-14(2,10-17)7-3-4-8-20(18,19)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyUXRDLDCLMOSGKS-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.46
Rot. Bonds6

About 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile

6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile (PubChem CID 106714649) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
PubChem CID106714649
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2S/c1-14(2,10-17)7-3-4-8-20(18,19)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyUXRDLDCLMOSGKS-UHFFFAOYSA-N
XLogP3.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714646
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
CID 61397032
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
5-(3,4-difluorophenyl)sulfonyl-N-propylpentan-2-amine
CID 64645664
2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile (CID 106714649) is 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile?
The InChIKey is UXRDLDCLMOSGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-14(2,10-17)7-3-4-8-20(18,19)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile?
6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile has a molecular weight of 301.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).