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

C14H27F6N3O4S — CID 160823634

IUPAC3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O4S.C3H8FN/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16;1-5(2)3-4/h3-8H2,1-2H3,(H-,17,19,20,21,22);3H2,1-2H3
InChIKeySFWGMBGZMOIJFA-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.18
Rot. Bonds10

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

3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (PubChem CID 160823634) has the molecular formula C14H27F6N3O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.

Molecular Properties

Compound Name3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
PubChem CID160823634
Molecular FormulaC14H27F6N3O4S
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O4S.C3H8FN/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16;1-5(2)3-4/h3-8H2,1-2H3,(H-,17,19,20,21,22);3H2,1-2H3
InChIKeySFWGMBGZMOIJFA-UHFFFAOYSA-N
XLogP1.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.18
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
3-[2-[2-[(2,2-Difluoroacetyl)amino]ethyl-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid
CID 117767504
3-[2-[Bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid
CID 126487801
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

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The IUPAC name of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (CID 160823634) is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.
What is the SMILES notation for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The canonical SMILES for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is CN(C)CF.C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
The InChIKey is SFWGMBGZMOIJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5N2O4S.C3H8FN/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16;1-5(2)3-4/h3-8H2,1-2H3,(H-,17,19,20,21,22);3H2,1-2H3.
What are the key properties of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?
3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine has a molecular weight of 447.44 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is sourced from PubChem (CID 160823634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).