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

C11H21F3N4O — CID 103369803

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide
SMILESCN1CCCCC1CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-18-5-3-2-4-8(18)6-16-7-9(10(15)17-19)11(12,13)14/h8-9,16,19H,2-7H2,1H3,(H2,15,17)
InChIKeyNLGQCVRRJRCZAL-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.99
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide (PubChem CID 103369803) 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-2-yl)methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide
PubChem CID103369803
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide
SMILESCN1CCCCC1CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-18-5-3-2-4-8(18)6-16-7-9(10(15)17-19)11(12,13)14/h8-9,16,19H,2-7H2,1H3,(H2,15,17)
InChIKeyNLGQCVRRJRCZAL-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide (CID 103369803) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide is CN1CCCCC1CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide?
The InChIKey is NLGQCVRRJRCZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-18-5-3-2-4-8(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-2-yl)methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-2-yl)methylamino]methyl]propanimidamide has a molecular weight of 282.31 g/mol, XLogP of 0.99, 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-2-yl)methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).