1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide

C7H13F2N3O — CID 77036191

IUPAC1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1CC(F)F
InChIInChI=1S/C7H13F2N3O/c8-6(9)4-12-3-1-2-5(12)7(10)11-13/h5-6,13H,1-4H2,(H2,10,11)
InChIKeyOZKBSBUVIMPFRE-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.46
Rot. Bonds3

About 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036191) has the molecular formula C7H13F2N3O and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036191
Molecular FormulaC7H13F2N3O
Molecular Weight193.20 g/mol
Exact Mass193.10
IUPAC Name1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1CC(F)F
InChIInChI=1S/C7H13F2N3O/c8-6(9)4-12-3-1-2-5(12)7(10)11-13/h5-6,13H,1-4H2,(H2,10,11)
InChIKeyOZKBSBUVIMPFRE-UHFFFAOYSA-N
XLogP0.46
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036191) is 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is OZKBSBUVIMPFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2N3O/c8-6(9)4-12-3-1-2-5(12)7(10)11-13/h5-6,13H,1-4H2,(H2,10,11).
What are the key properties of 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 193.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).