1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H13F5N2O4S2 — CID 138643057

IUPAC1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C8H13F5N2O4S2/c9-7(10,11)20(16,17)15-21(18,19)8(12,13)14-6-4-2-1-3-5-6/h6,14-15H,1-5H2
InChIKeyWPLRVZAJDCWLGL-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.23
Rot. Bonds5

About 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 138643057) has the molecular formula C8H13F5N2O4S2 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID138643057
Molecular FormulaC8H13F5N2O4S2
Molecular Weight360.33 g/mol
Exact Mass360.02
IUPAC Name1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C8H13F5N2O4S2/c9-7(10,11)20(16,17)15-21(18,19)8(12,13)14-6-4-2-1-3-5-6/h6,14-15H,1-5H2
InChIKeyWPLRVZAJDCWLGL-UHFFFAOYSA-N
XLogP1.23
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 138643057) is 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)NC1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is WPLRVZAJDCWLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5N2O4S2/c9-7(10,11)20(16,17)15-21(18,19)8(12,13)14-6-4-2-1-3-5-6/h6,14-15H,1-5H2.
What are the key properties of 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 360.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-1,1-difluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 138643057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).