4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine

C11H24FNO2S — CID 157417918

IUPAC4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCC(C)(C)F
InChIInChI=1S/C11H24FNO2S/c1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4/h5-10H2,1-4H3
InChIKeyPACPJUXKLQYPFH-UHFFFAOYSA-N
MW253.38 g/mol
LogP1.88
Rot. Bonds8

About 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine

4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 157417918) has the molecular formula C11H24FNO2S and a molecular weight of 253.38 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
PubChem CID157417918
Molecular FormulaC11H24FNO2S
Molecular Weight253.38 g/mol
Exact Mass253.15
IUPAC Name4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCC(C)(C)F
InChIInChI=1S/C11H24FNO2S/c1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4/h5-10H2,1-4H3
InChIKeyPACPJUXKLQYPFH-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.38
LogP ≤ 51.88
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

Trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918793
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 58918825
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 157417919
Azane;trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium;bromide
CID 161938787
4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)butyl-trimethylazanium
CID 163967023
3-(Fluoromethyl)-1-methyl-3-propan-2-ylsulfonylazetidine
CID 164831351
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643975
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643986
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-N-methylpentan-1-amine
CID 121521793
N,N-dimethyl-4-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylbutan-1-amine
CID 157580401

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine (CID 157417918) is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCC(C)(C)F.
What is the InChIKey of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?
The InChIKey is PACPJUXKLQYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24FNO2S/c1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4/h5-10H2,1-4H3.
What are the key properties of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 253.38 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 157417918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).