2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H21F3N4O — CID 103369847

IUPAC2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC1CCN2CCCCC12)C(F)(F)F
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)8(11(16)18-20)7-17-9-4-6-19-5-2-1-3-10(9)19/h8-10,17,20H,1-7H2,(H2,16,18)
InChIKeyMDYSPOWYPWEIOV-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.13
Rot. Bonds4

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

2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369847) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369847
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNC1CCN2CCCCC12)C(F)(F)F
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)8(11(16)18-20)7-17-9-4-6-19-5-2-1-3-10(9)19/h8-10,17,20H,1-7H2,(H2,16,18)
InChIKeyMDYSPOWYPWEIOV-UHFFFAOYSA-N
XLogP1.13
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.13
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

3,3,3-trifluoro-2-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxypropanimidamide
CID 103369819
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-hydroxypropanamide
CID 106171487
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-N'-hydroxybutanimidamide
CID 77031464
2-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370101
3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369423
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370054
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)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
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
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369847) is 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNC1CCN2CCCCC12)C(F)(F)F.
What is the InChIKey of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MDYSPOWYPWEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c13-12(14,15)8(11(16)18-20)7-17-9-4-6-19-5-2-1-3-10(9)19/h8-10,17,20H,1-7H2,(H2,16,18).
What are the key properties of 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 294.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).