N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine

C11H18F7NO2S — CID 123585573

IUPACN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F7NO2S/c1-19(2)6-3-4-7-22(20,21)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3
InChIKeyLXYCREPDNJFNNB-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.97
Rot. Bonds8

About N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine

N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine (PubChem CID 123585573) has the molecular formula C11H18F7NO2S and a molecular weight of 361.32 g/mol. Its IUPAC name is N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
PubChem CID123585573
Molecular FormulaC11H18F7NO2S
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC NameN,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F7NO2S/c1-19(2)6-3-4-7-22(20,21)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3
InChIKeyLXYCREPDNJFNNB-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.97
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

N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine
CID 86696847
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-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
Hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
CID 123686095
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
CID 123950433
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 157417919
azane;N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 161633874
Azane;trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium;bromide
CID 161938787
N,N-diethyl-3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)propan-1-amine oxide
CID 163605855
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
CID 163671496

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The IUPAC name of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine (CID 123585573) is N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The InChIKey is LXYCREPDNJFNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F7NO2S/c1-19(2)6-3-4-7-22(20,21)8-5-9(12,10(13,14)15)11(16,17)18/h3-8H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine has a molecular weight of 361.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine is sourced from PubChem (CID 123585573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).