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

C9H19F2N3O — CID 76917145

IUPAC3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC(F)F
InChIInChI=1S/C9H19F2N3O/c1-7(2)5-14(6-8(10)11)4-3-9(12)13-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13)
InChIKeyYTSPQEYEWHZINE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.35
Rot. Bonds7

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

3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76917145) has the molecular formula C9H19F2N3O and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID76917145
Molecular FormulaC9H19F2N3O
Molecular Weight223.27 g/mol
Exact Mass223.15
IUPAC Name3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC(F)F
InChIInChI=1S/C9H19F2N3O/c1-7(2)5-14(6-8(10)11)4-3-9(12)13-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13)
InChIKeyYTSPQEYEWHZINE-UHFFFAOYSA-N
XLogP1.35
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.35
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(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 76917145) is 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is YTSPQEYEWHZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O/c1-7(2)5-14(6-8(10)11)4-3-9(12)13-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13).
What are the key properties of 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 223.27 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76917145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).