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

C11H21F3N4O — CID 103369397

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide
SMILESCN1CCCC(N(C)CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/c1-17-5-3-4-8(6-17)18(2)7-9(10(15)16-19)11(12,13)14/h8-9,19H,3-7H2,1-2H3,(H2,15,16)
InChIKeyYOKCXUAYYYCZHN-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.94
Rot. Bonds4

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

3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide (PubChem CID 103369397) 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-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide
PubChem CID103369397
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide
SMILESCN1CCCC(N(C)CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/c1-17-5-3-4-8(6-17)18(2)7-9(10(15)16-19)11(12,13)14/h8-9,19H,3-7H2,1-2H3,(H2,15,16)
InChIKeyYOKCXUAYYYCZHN-UHFFFAOYSA-N
XLogP0.94
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide (CID 103369397) is 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide is CN1CCCC(N(C)CC(C(N)=NO)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide?
The InChIKey is YOKCXUAYYYCZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-17-5-3-4-8(6-17)18(2)7-9(10(15)16-19)11(12,13)14/h8-9,19H,3-7H2,1-2H3,(H2,15,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide has a molecular weight of 282.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).