3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide

C10H18F3N3O — CID 103370849

IUPAC3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(OC)C1)C(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-17-7-3-2-4-16(5-7)6-8(9(14)15)10(11,12)13/h7-8H,2-6H2,1H3,(H3,14,15)
InChIKeyLKNVHOBAXYTUBI-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.21
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide (PubChem CID 103370849) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide
PubChem CID103370849
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(OC)C1)C(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-17-7-3-2-4-16(5-7)6-8(9(14)15)10(11,12)13/h7-8H,2-6H2,1H3,(H3,14,15)
InChIKeyLKNVHOBAXYTUBI-UHFFFAOYSA-N
XLogP1.21
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide (CID 103370849) is 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCC(OC)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide?
The InChIKey is LKNVHOBAXYTUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c1-17-7-3-2-4-16(5-7)6-8(9(14)15)10(11,12)13/h7-8H,2-6H2,1H3,(H3,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide has a molecular weight of 253.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).