[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium

C16H25F3N3O+ — CID 58873254

IUPAC[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium
SMILESCCCCOC1CCN(c2nc(C(F)(F)F)ccc2C[NH3+])CC1
InChIInChI=1S/C16H24F3N3O/c1-2-3-10-23-13-6-8-22(9-7-13)15-12(11-20)4-5-14(21-15)16(17,18)19/h4-5,13H,2-3,6-11,20H2,1H3/p+1
InChIKeyIYMFXXQBEJGQNT-UHFFFAOYSA-O
MW332.39 g/mol
LogP2.63
Rot. Bonds6

About [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium

[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium (PubChem CID 58873254) has the molecular formula C16H25F3N3O+ and a molecular weight of 332.39 g/mol. Its IUPAC name is [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium.

Molecular Properties

Compound Name[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium
PubChem CID58873254
Molecular FormulaC16H25F3N3O+
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Name[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium
SMILESCCCCOC1CCN(c2nc(C(F)(F)F)ccc2C[NH3+])CC1
InChIInChI=1S/C16H24F3N3O/c1-2-3-10-23-13-6-8-22(9-7-13)15-12(11-20)4-5-14(21-15)16(17,18)19/h4-5,13H,2-3,6-11,20H2,1H3/p+1
InChIKeyIYMFXXQBEJGQNT-UHFFFAOYSA-O
XLogP2.63
TPSA53.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium?
The IUPAC name of [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium (CID 58873254) is [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium.
What is the SMILES notation for [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium?
The canonical SMILES for [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium is CCCCOC1CCN(c2nc(C(F)(F)F)ccc2C[NH3+])CC1.
What is the InChIKey of [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium?
The InChIKey is IYMFXXQBEJGQNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24F3N3O/c1-2-3-10-23-13-6-8-22(9-7-13)15-12(11-20)4-5-14(21-15)16(17,18)19/h4-5,13H,2-3,6-11,20H2,1H3/p+1.
What are the key properties of [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium?
[2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium has a molecular weight of 332.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylazanium is sourced from PubChem (CID 58873254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).