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

C14H27F6N3O5S — CID 158966566

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

3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (PubChem CID 158966566) has the molecular formula C14H27F6N3O5S and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
• PubChem CID: 158966566
• Molecular Formula: C14H27F6N3O5S
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
• SMILES: CN(C)CF.C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)[O-]
• InChI: InChI=1S/C11H19F5N2O5S.C3H8FN/c1-18(2,6-8(19)7-24(21,22)23)5-3-4-17-9(20)10(12,13)11(14,15)16;1-5(2)3-4/h8,19H,3-7H2,1-2H3,(H-,17,20,21,22,23);3H2,1-2H3
• InChIKey: JNGWVFWQNRTBNZ-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?

The IUPAC name of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine (CID 158966566) is 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine.

What is the SMILES notation for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?

The canonical SMILES for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is CN(C)CF.C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)[O-].

What is the InChIKey of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?

The InChIKey is JNGWVFWQNRTBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5N2O5S.C3H8FN/c1-18(2,6-8(19)7-24(21,22)23)5-3-4-17-9(20)10(12,13)11(14,15)16;1-5(2)3-4/h8,19H,3-7H2,1-2H3,(H-,17,20,21,22,23);3H2,1-2H3.

What are the key properties of 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine?

3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine has a molecular weight of 463.44 g/mol, XLogP of 0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine is sourced from PubChem (CID 158966566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).