4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine

C15H29F6N3O4S — CID 159246665

IUPAC4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S.C3H8FN/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17;1-5(2)3-4/h3-9H2,1-2H3,(H-,18,20,21,22,23);3H2,1-2H3
InChIKeyKUTOKTHDERCRPS-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.57
Rot. Bonds11

About 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine

4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (PubChem CID 159246665) has the molecular formula C15H29F6N3O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.

Molecular Properties

Compound Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
PubChem CID159246665
Molecular FormulaC15H29F6N3O4S
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S.C3H8FN/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17;1-5(2)3-4/h3-9H2,1-2H3,(H-,18,20,21,22,23);3H2,1-2H3
InChIKeyKUTOKTHDERCRPS-UHFFFAOYSA-N
XLogP1.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Diethylammonium (diethylcarbamoyl)difluoromethanesulfonate
CID 129806701
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate
CID 23563876
2-[2-[2-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59524642
N,N-dibutyl-2-fluoro-2-(trifluoromethylsulfonylsulfamoyl)acetamide
CID 88989190
Dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266435
Dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266454
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium
CID 130266544
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium
CID 130266545
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium
CID 130266608
Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfobutyl)azanium
CID 130266711
(2-Hydroxy-2-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
CID 130266715

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The IUPAC name of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (CID 159246665) is 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.
What is the SMILES notation for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The canonical SMILES for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is CN(C)CF.C[N+](C)(CCCCS(=O)(=O)[O-])CCCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The InChIKey is KUTOKTHDERCRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F5N2O4S.C3H8FN/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17;1-5(2)3-4/h3-9H2,1-2H3,(H-,18,20,21,22,23);3H2,1-2H3.
What are the key properties of 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine has a molecular weight of 461.47 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]butane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is sourced from PubChem (CID 159246665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).