2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H22F3N3O — CID 103369272

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCC2CCCCC2C1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)11(12(17)18-20)8-19-6-5-9-3-1-2-4-10(9)7-19/h9-11,20H,1-8H2,(H2,17,18)
InChIKeyBJFTXTHSVAFROS-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.42
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369272) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369272
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCC2CCCCC2C1)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)11(12(17)18-20)8-19-6-5-9-3-1-2-4-10(9)7-19/h9-11,20H,1-8H2,(H2,17,18)
InChIKeyBJFTXTHSVAFROS-UHFFFAOYSA-N
XLogP2.42
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.42
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369423
3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369390
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103369265
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]propanimidamide
CID 103370257
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanimidamide
CID 103370267
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369356
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclohexylethanamine
CID 104744955
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43620484
(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
CID 124552270
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
CID 112561296
2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368831

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369272) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CN1CCC2CCCCC2C1)C(F)(F)F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is BJFTXTHSVAFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c14-13(15,16)11(12(17)18-20)8-19-6-5-9-3-1-2-4-10(9)7-19/h9-11,20H,1-8H2,(H2,17,18).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 293.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).