3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide

C11H19F3N4O — CID 103369819

IUPAC3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC1CCN2CCCC12)C(F)(F)F
InChIInChI=1S/C11H19F3N4O/c12-11(13,14)7(10(15)17-19)6-16-8-3-5-18-4-1-2-9(8)18/h7-9,16,19H,1-6H2,(H2,15,17)
InChIKeyZOAJJBPPUOICEY-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.74
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide

3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide (PubChem CID 103369819) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide
PubChem CID103369819
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC Name3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC1CCN2CCCC12)C(F)(F)F
InChIInChI=1S/C11H19F3N4O/c12-11(13,14)7(10(15)17-19)6-16-8-3-5-18-4-1-2-9(8)18/h7-9,16,19H,1-6H2,(H2,15,17)
InChIKeyZOAJJBPPUOICEY-UHFFFAOYSA-N
XLogP0.74
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
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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Related Compounds

2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369847
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxycycloheptyl)amino]methyl]propanimidamide
CID 103370123
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
3,3,3-trifluoro-N'-hydroxy-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanimidamide
CID 103370013
2-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370101
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369955
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-hydroxypropanamide
CID 106171487
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2,3-dimethylbutan-2-ol
CID 114492954
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylpentan-2-ol
CID 107151590
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-N'-hydroxybutanimidamide
CID 77031464
3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369423
2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370014

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide (CID 103369819) is 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide is NC(=NO)C(CNC1CCN2CCCC12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide?
The InChIKey is ZOAJJBPPUOICEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c12-11(13,14)7(10(15)17-19)6-16-8-3-5-18-4-1-2-9(8)18/h7-9,16,19H,1-6H2,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide?
3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide has a molecular weight of 280.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).