2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C13H22F3N3O — CID 103369534

IUPAC2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C13H22F3N3O/c1-7(10-5-8-2-3-9(10)4-8)18-6-11(12(17)19-20)13(14,15)16/h7-11,18,20H,2-6H2,1H3,(H2,17,19)
InChIKeyHNTYOYCHMOXWPE-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.33
Rot. Bonds5

About 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369534) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369534
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C13H22F3N3O/c1-7(10-5-8-2-3-9(10)4-8)18-6-11(12(17)19-20)13(14,15)16/h7-11,18,20H,2-6H2,1H3,(H2,17,19)
InChIKeyHNTYOYCHMOXWPE-UHFFFAOYSA-N
XLogP2.33
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
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

2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369435
2-[[(2,3-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369554
2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369702
2-[(1-cyclohexylpropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369703
2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369709
3,3,3-trifluoro-N'-hydroxy-2-[[2-(3-methylcyclohexyl)ethylamino]methyl]propanimidamide
CID 103369736
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methylcyclohexyl)methylamino]methyl]propanimidamide
CID 103369781
3,3,3-trifluoro-N'-hydroxy-2-[[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]propanimidamide
CID 103369882
2-[[(3,5-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369894
2-[[(3,4-dimethylcyclohexyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369895
2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369899
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370054

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369534) is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(NCC(C(N)=NO)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is HNTYOYCHMOXWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-7(10-5-8-2-3-9(10)4-8)18-6-11(12(17)19-20)13(14,15)16/h7-11,18,20H,2-6H2,1H3,(H2,17,19).
What are the key properties of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 293.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).