3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide

C6H13F2N3O — CID 60921497

IUPAC3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)CC(F)F
InChIInChI=1S/C6H13F2N3O/c1-11(4-5(7)8)3-2-6(9)10-12/h5,12H,2-4H2,1H3,(H2,9,10)
InChIKeyRONIFJVIUKFROV-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.32
Rot. Bonds5

About 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide

3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide (PubChem CID 60921497) has the molecular formula C6H13F2N3O and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide
PubChem CID60921497
Molecular FormulaC6H13F2N3O
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)CC(F)F
InChIInChI=1S/C6H13F2N3O/c1-11(4-5(7)8)3-2-6(9)10-12/h5,12H,2-4H2,1H3,(H2,9,10)
InChIKeyRONIFJVIUKFROV-UHFFFAOYSA-N
XLogP0.32
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.32
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 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide (CID 60921497) is 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide is CN(CC/C(N)=N/O)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is RONIFJVIUKFROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2N3O/c1-11(4-5(7)8)3-2-6(9)10-12/h5,12H,2-4H2,1H3,(H2,9,10).
What are the key properties of 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide?
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 181.19 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 60921497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).