1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide

C6H11F2N3O3S — CID 77036012

IUPAC1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2N3O3S/c7-6(8)15(13,14)11-3-1-2-4(11)5(9)10-12/h4,6,12H,1-3H2,(H2,9,10)
InChIKeyIHXDDAVCYWWPSZ-UHFFFAOYSA-N
MW243.23 g/mol
LogP-0.25
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036012) has the molecular formula C6H11F2N3O3S and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036012
Molecular FormulaC6H11F2N3O3S
Molecular Weight243.23 g/mol
Exact Mass243.05
IUPAC Name1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2N3O3S/c7-6(8)15(13,14)11-3-1-2-4(11)5(9)10-12/h4,6,12H,1-3H2,(H2,9,10)
InChIKeyIHXDDAVCYWWPSZ-UHFFFAOYSA-N
XLogP-0.25
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036012) is 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1S(=O)(=O)C(F)F.
What is the InChIKey of 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is IHXDDAVCYWWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N3O3S/c7-6(8)15(13,14)11-3-1-2-4(11)5(9)10-12/h4,6,12H,1-3H2,(H2,9,10).
What are the key properties of 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 243.23 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).