1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide

C7H11F8N3O6S3 — CID 139545655

IUPAC1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F8N3O6S3/c8-5(9,10)1-2-16-3-4-17-26(21,22)7(14,15)27(23,24)18-25(19,20)6(11,12)13/h16-18H,1-4H2
InChIKeySMSBVNMWPJKNSC-UHFFFAOYSA-N
MW481.37 g/mol
LogP-0.23
Rot. Bonds10

About 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide

1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide (PubChem CID 139545655) has the molecular formula C7H11F8N3O6S3 and a molecular weight of 481.37 g/mol. Its IUPAC name is 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide
PubChem CID139545655
Molecular FormulaC7H11F8N3O6S3
Molecular Weight481.37 g/mol
Exact Mass480.97
IUPAC Name1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F8N3O6S3/c8-5(9,10)1-2-16-3-4-17-26(21,22)7(14,15)27(23,24)18-25(19,20)6(11,12)13/h16-18H,1-4H2
InChIKeySMSBVNMWPJKNSC-UHFFFAOYSA-N
XLogP-0.23
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide?
The IUPAC name of 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide (CID 139545655) is 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide.
What is the SMILES notation for 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide?
The canonical SMILES for 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide?
The InChIKey is SMSBVNMWPJKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F8N3O6S3/c8-5(9,10)1-2-16-3-4-17-26(21,22)7(14,15)27(23,24)18-25(19,20)6(11,12)13/h16-18H,1-4H2.
What are the key properties of 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide?
1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide has a molecular weight of 481.37 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N'-(trifluoromethylsulfonyl)-N-[2-(3,3,3-trifluoropropylamino)ethyl]methanedisulfonamide is sourced from PubChem (CID 139545655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).