3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide

C11H21F3N4O — CID 103369842

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide
SMILESCN1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O/c1-18-4-2-8(3-5-18)6-16-7-9(10(15)17-19)11(12,13)14/h8-9,16,19H,2-7H2,1H3,(H2,15,17)
InChIKeySQOQADCGXSHSOG-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.84
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide (PubChem CID 103369842) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide
PubChem CID103369842
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide
SMILESCN1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O/c1-18-4-2-8(3-5-18)6-16-7-9(10(15)17-19)11(12,13)14/h8-9,16,19H,2-7H2,1H3,(H2,15,17)
InChIKeySQOQADCGXSHSOG-UHFFFAOYSA-N
XLogP0.84
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.84
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-N'-hydroxy-2-[[(3-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136353
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937
2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370014
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
2-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370101
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
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
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
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
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369847

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide (CID 103369842) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide is CN1CCC(CNCC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide?
The InChIKey is SQOQADCGXSHSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-18-4-2-8(3-5-18)6-16-7-9(10(15)17-19)11(12,13)14/h8-9,16,19H,2-7H2,1H3,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide has a molecular weight of 282.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).