N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine

C12H20F7NO2S — CID 123928450

IUPACN,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F7NO2S/c1-20(2)7-3-4-8-23(21,22)9-5-6-10(13,11(14,15)16)12(17,18)19/h3-9H2,1-2H3
InChIKeyJLUBVSZNCDYFHI-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.36
Rot. Bonds9

About N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine

N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine (PubChem CID 123928450) has the molecular formula C12H20F7NO2S and a molecular weight of 375.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
PubChem CID123928450
Molecular FormulaC12H20F7NO2S
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC NameN,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
SMILESCN(C)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F7NO2S/c1-20(2)7-3-4-8-23(21,22)9-5-6-10(13,11(14,15)16)12(17,18)19/h3-9H2,1-2H3
InChIKeyJLUBVSZNCDYFHI-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.36
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

4-[3,3,7,8,8,8-Hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
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
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
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
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
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
CID 143403466
N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
CID 157475981

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine?
The IUPAC name of N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine (CID 123928450) is N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine?
The InChIKey is JLUBVSZNCDYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F7NO2S/c1-20(2)7-3-4-8-23(21,22)9-5-6-10(13,11(14,15)16)12(17,18)19/h3-9H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine?
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine has a molecular weight of 375.35 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine is sourced from PubChem (CID 123928450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).