2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide

C8H13F3N2O — CID 59822091

IUPAC2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide
SMILES[CH2-][NH+]1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O/c1-13-4-2-6(3-5-13)12-7(14)8(9,10)11/h6,13H,1-5H2,(H,12,14)
InChIKeyUJIZYBQSSOGHCZ-UHFFFAOYSA-N
MW210.20 g/mol
LogP-0.50
Rot. Bonds1

About 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide

2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide (PubChem CID 59822091) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide
PubChem CID59822091
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide
SMILES[CH2-][NH+]1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O/c1-13-4-2-6(3-5-13)12-7(14)8(9,10)11/h6,13H,1-5H2,(H,12,14)
InChIKeyUJIZYBQSSOGHCZ-UHFFFAOYSA-N
XLogP-0.50
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide (CID 59822091) is 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide is [CH2-][NH+]1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is UJIZYBQSSOGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-13-4-2-6(3-5-13)12-7(14)8(9,10)11/h6,13H,1-5H2,(H,12,14).
What are the key properties of 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide?
2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 210.20 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(1-methanidylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 59822091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).