2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H18F3N3O3 — CID 103534050

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOC1CN(CC(C(N)=NO)C(F)(F)F)CC1OC
InChIInChI=1S/C10H18F3N3O3/c1-18-7-4-16(5-8(7)19-2)3-6(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15)
InChIKeyJJAMGRDMMSJSOA-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.26
Rot. Bonds5

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103534050) has the molecular formula C10H18F3N3O3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103534050
Molecular FormulaC10H18F3N3O3
Molecular Weight285.27 g/mol
Exact Mass285.13
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOC1CN(CC(C(N)=NO)C(F)(F)F)CC1OC
InChIInChI=1S/C10H18F3N3O3/c1-18-7-4-16(5-8(7)19-2)3-6(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15)
InChIKeyJJAMGRDMMSJSOA-UHFFFAOYSA-N
XLogP0.26
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77100271
N'-hydroxy-2-methyl-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100273
N'-hydroxy-3-[2-methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100280
2-[[bis(2-methoxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369300
3,3,3-trifluoro-N'-hydroxy-2-[[2-methoxyethyl(methyl)amino]methyl]propanimidamide
CID 103369304
2-[[ethyl(2-methoxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369323
3,3,3-trifluoro-N'-hydroxy-2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]propanimidamide
CID 103369333
3,3,3-trifluoro-N'-hydroxy-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]propanimidamide
CID 103369336
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103369402
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]propanimidamide
CID 103370015
3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]propanimidamide
CID 103370089
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide
CID 103534024

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103534050) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is COC1CN(CC(C(N)=NO)C(F)(F)F)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is JJAMGRDMMSJSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O3/c1-18-7-4-16(5-8(7)19-2)3-6(9(14)15-17)10(11,12)13/h6-8,17H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 285.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103534050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).