N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine

C15H26F7NO2S — CID 123537470

IUPACN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F7NO2S/c1-23(2)10-6-8-12-26(24,25)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3
InChIKeyFLDFKJQWRVJUND-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.53
Rot. Bonds12

About N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine

N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine (PubChem CID 123537470) has the molecular formula C15H26F7NO2S and a molecular weight of 417.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
PubChem CID123537470
Molecular FormulaC15H26F7NO2S
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC NameN,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F7NO2S/c1-23(2)10-6-8-12-26(24,25)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3
InChIKeyFLDFKJQWRVJUND-UHFFFAOYSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.53
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-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419002
4-[3,3,7,8,8,8-Hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
Trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419041
4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419043
4-[5,5,7,8,8,8-Hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419057
Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419074
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419095
Trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918793
chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 123372385
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
Hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
CID 123686095
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine?
The IUPAC name of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine (CID 123537470) is N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine?
The InChIKey is FLDFKJQWRVJUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F7NO2S/c1-23(2)10-6-8-12-26(24,25)11-7-4-3-5-9-13(16,14(17,18)19)15(20,21)22/h3-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine?
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine has a molecular weight of 417.43 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine is sourced from PubChem (CID 123537470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).