4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

C16H25F9NO2S+ — CID 58419043

IUPAC4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)C[CH+]CCS(=O)(=O)CCC(CC(F)(F)CC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H25F9NO2S/c1-13(17,16(23,24)25)11-14(18,19)10-12(15(20,21)22)6-9-29(27,28)8-5-4-7-26(2)3/h4,12H,5-11H2,1-3H3/q+1
InChIKeyXLMFHEMQEBLSGY-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.83
Rot. Bonds12

About 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 58419043) has the molecular formula C16H25F9NO2S+ and a molecular weight of 466.43 g/mol. Its IUPAC name is 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
PubChem CID58419043
Molecular FormulaC16H25F9NO2S+
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
SMILESCN(C)C[CH+]CCS(=O)(=O)CCC(CC(F)(F)CC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H25F9NO2S/c1-13(17,16(23,24)25)11-14(18,19)10-12(15(20,21)22)6-9-29(27,28)8-5-4-7-26(2)3/h4,12H,5-11H2,1-3H3/q+1
InChIKeyXLMFHEMQEBLSGY-UHFFFAOYSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine with MolForge

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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
Hydroxy-dimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419037
Trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419041
Hydroxy-dimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419048
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
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-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450

Frequently Asked Questions

What is the IUPAC name of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (CID 58419043) is 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is CN(C)C[CH+]CCS(=O)(=O)CCC(CC(F)(F)CC(C)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The InChIKey is XLMFHEMQEBLSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F9NO2S/c1-13(17,16(23,24)25)11-14(18,19)10-12(15(20,21)22)6-9-29(27,28)8-5-4-7-26(2)3/h4,12H,5-11H2,1-3H3/q+1.
What are the key properties of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 466.43 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 58419043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).