1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate

C11H20F3NO3 — CID 90956868

IUPAC1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate
SMILESCOCCC[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H19NO.C2HF3O2/c1-11-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h2-9H2,1H3;(H,6,7)
InChIKeySQGWWGLVDHPRTD-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.61
Rot. Bonds4

About 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate

1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 90956868) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID90956868
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate
SMILESCOCCC[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H19NO.C2HF3O2/c1-11-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h2-9H2,1H3;(H,6,7)
InChIKeySQGWWGLVDHPRTD-UHFFFAOYSA-N
XLogP-0.61
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate (CID 90956868) is 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate is COCCC[NH+]1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is SQGWWGLVDHPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C2HF3O2/c1-11-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h2-9H2,1H3;(H,6,7).
What are the key properties of 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate?
1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 271.28 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)piperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 90956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).