1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C9H14F9N3O6S3 — CID 139318109

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F9N3O6S3/c1-2-3-19-4-5-20-28(22,23)7(12,13)6(10,11)8(14,15)29(24,25)21-30(26,27)9(16,17)18/h19-21H,2-5H2,1H3
InChIKeyNAKQHCXQWOASPS-UHFFFAOYSA-N
MW527.41 g/mol
LogP0.50
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 139318109) has the molecular formula C9H14F9N3O6S3 and a molecular weight of 527.41 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID139318109
Molecular FormulaC9H14F9N3O6S3
Molecular Weight527.41 g/mol
Exact Mass526.99
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F9N3O6S3/c1-2-3-19-4-5-20-28(22,23)7(12,13)6(10,11)8(14,15)29(24,25)21-30(26,27)9(16,17)18/h19-21H,2-5H2,1H3
InChIKeyNAKQHCXQWOASPS-UHFFFAOYSA-N
XLogP0.50
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 139318109) is 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is CCCNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is NAKQHCXQWOASPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F9N3O6S3/c1-2-3-19-4-5-20-28(22,23)7(12,13)6(10,11)8(14,15)29(24,25)21-30(26,27)9(16,17)18/h19-21H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 527.41 g/mol, XLogP of 0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-(propylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 139318109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).