4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine

C13H18ClFN2O — CID 105383508

IUPAC4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine
SMILESCCOC1CCN(c2nccc(CCl)c2F)CC1
InChIInChI=1S/C13H18ClFN2O/c1-2-18-11-4-7-17(8-5-11)13-12(15)10(9-14)3-6-16-13/h3,6,11H,2,4-5,7-9H2,1H3
InChIKeyLUAXWNOAGAVGDC-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.96
Rot. Bonds4

About 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine

4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine (PubChem CID 105383508) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine
PubChem CID105383508
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine
SMILESCCOC1CCN(c2nccc(CCl)c2F)CC1
InChIInChI=1S/C13H18ClFN2O/c1-2-18-11-4-7-17(8-5-11)13-12(15)10(9-14)3-6-16-13/h3,6,11H,2,4-5,7-9H2,1H3
InChIKeyLUAXWNOAGAVGDC-UHFFFAOYSA-N
XLogP2.96
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine?
The IUPAC name of 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine (CID 105383508) is 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine is CCOC1CCN(c2nccc(CCl)c2F)CC1.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine?
The InChIKey is LUAXWNOAGAVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-2-18-11-4-7-17(8-5-11)13-12(15)10(9-14)3-6-16-13/h3,6,11H,2,4-5,7-9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine?
4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine has a molecular weight of 272.75 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-ethoxypiperidin-1-yl)-3-fluoropyridine is sourced from PubChem (CID 105383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).