4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine

C15H32FNO2S — CID 159740001

IUPAC4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCCCCC(C)(C)F
InChIInChI=1S/C15H32FNO2S/c1-15(2,16)11-7-5-6-9-13-20(18,19)14-10-8-12-17(3)4/h5-14H2,1-4H3
InChIKeyVQDUAHICXHKSIG-UHFFFAOYSA-N
MW309.49 g/mol
LogP3.44
Rot. Bonds12

About 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine

4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 159740001) has the molecular formula C15H32FNO2S and a molecular weight of 309.49 g/mol. Its IUPAC name is 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine
PubChem CID159740001
Molecular FormulaC15H32FNO2S
Molecular Weight309.49 g/mol
Exact Mass309.21
IUPAC Name4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCCCCC(C)(C)F
InChIInChI=1S/C15H32FNO2S/c1-15(2,16)11-7-5-6-9-13-20(18,19)14-10-8-12-17(3)4/h5-14H2,1-4H3
InChIKeyVQDUAHICXHKSIG-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.44
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

2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
CID 160780783
N,N,8,8-tetramethyldecan-1-amine
CID 90127561
sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate
CID 158745960
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
8-(dimethylamino)-4,4-difluorooct-2-enamide
CID 151847645
iron(5+);N,N,N',N'-tetramethylhexane-1,6-diamine;pentacyanide
CID 88790797
N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 86696867
ethane;4,4,4-trifluoro-N,N-dimethylbutan-1-amine
CID 166092761
5,5-difluoro-1-methylsulfonylhexane
CID 157436980
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine (CID 159740001) is 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCCCCCC(C)(C)F.
What is the InChIKey of 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine?
The InChIKey is VQDUAHICXHKSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32FNO2S/c1-15(2,16)11-7-5-6-9-13-20(18,19)14-10-8-12-17(3)4/h5-14H2,1-4H3.
What are the key properties of 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine?
4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 309.49 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 159740001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).