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

C10H16F9N3O6S3 — CID 139318222

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCN(C)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F9N3O6S3/c1-3-5-22(2)6-4-20-29(23,24)8(13,14)7(11,12)9(15,16)30(25,26)21-31(27,28)10(17,18)19/h20-21H,3-6H2,1-2H3
InChIKeyJKDJGUVRDPZRNX-UHFFFAOYSA-N
MW541.44 g/mol
LogP0.84
Rot. Bonds12

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

1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 139318222) has the molecular formula C10H16F9N3O6S3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID139318222
Molecular FormulaC10H16F9N3O6S3
Molecular Weight541.44 g/mol
Exact Mass541.01
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCN(C)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F9N3O6S3/c1-3-5-22(2)6-4-20-29(23,24)8(13,14)7(11,12)9(15,16)30(25,26)21-31(27,28)10(17,18)19/h20-21H,3-6H2,1-2H3
InChIKeyJKDJGUVRDPZRNX-UHFFFAOYSA-N
XLogP0.84
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 139318222) is 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is CCCN(C)CCNS(=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-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is JKDJGUVRDPZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F9N3O6S3/c1-3-5-22(2)6-4-20-29(23,24)8(13,14)7(11,12)9(15,16)30(25,26)21-31(27,28)10(17,18)19/h20-21H,3-6H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 541.44 g/mol, XLogP of 0.84, 12 rotatable bonds, 2 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-[methyl(propyl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 139318222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).