ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride

C9H15ClFNO2 — CID 138040460

IUPACethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride
SMILESCCOC(=O)C(F)=C1CCNCC1.Cl
InChIInChI=1S/C9H14FNO2.ClH/c1-2-13-9(12)8(10)7-3-5-11-6-4-7;/h11H,2-6H2,1H3;1H
InChIKeyJQQJZZUXIYGJSE-UHFFFAOYSA-N
MW223.67 g/mol
LogP1.58
Rot. Bonds2

About ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride

ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride (PubChem CID 138040460) has the molecular formula C9H15ClFNO2 and a molecular weight of 223.67 g/mol. Its IUPAC name is ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride
PubChem CID138040460
Molecular FormulaC9H15ClFNO2
Molecular Weight223.67 g/mol
Exact Mass223.08
IUPAC Nameethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride
SMILESCCOC(=O)C(F)=C1CCNCC1.Cl
InChIInChI=1S/C9H14FNO2.ClH/c1-2-13-9(12)8(10)7-3-5-11-6-4-7;/h11H,2-6H2,1H3;1H
InChIKeyJQQJZZUXIYGJSE-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride?
The IUPAC name of ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride (CID 138040460) is ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride.
What is the SMILES notation for ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride?
The canonical SMILES for ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride is CCOC(=O)C(F)=C1CCNCC1.Cl.
What is the InChIKey of ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride?
The InChIKey is JQQJZZUXIYGJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO2.ClH/c1-2-13-9(12)8(10)7-3-5-11-6-4-7;/h11H,2-6H2,1H3;1H.
What are the key properties of ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride?
ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride has a molecular weight of 223.67 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-piperidin-4-ylideneacetate;hydrochloride is sourced from PubChem (CID 138040460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).