(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride

C14H19ClFNO3 — CID 44656295

IUPAC(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
SMILESC[NH+]1CCCC(OC(=O)COc2ccc(F)cc2)C1.[Cl-]
InChIInChI=1S/C14H18FNO3.ClH/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12;/h4-7,13H,2-3,8-10H2,1H3;1H
InChIKeyRPIZSFYNTPAGFK-UHFFFAOYSA-N
MW303.76 g/mol
LogP-2.57
Rot. Bonds4

About (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride

(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride (PubChem CID 44656295) has the molecular formula C14H19ClFNO3 and a molecular weight of 303.76 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
PubChem CID44656295
Molecular FormulaC14H19ClFNO3
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
SMILESC[NH+]1CCCC(OC(=O)COc2ccc(F)cc2)C1.[Cl-]
InChIInChI=1S/C14H18FNO3.ClH/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12;/h4-7,13H,2-3,8-10H2,1H3;1H
InChIKeyRPIZSFYNTPAGFK-UHFFFAOYSA-N
XLogP-2.57
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
CID 1420492
(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride
CID 44657021
[(3S)-1-methylpiperidin-3-yl] 2-(4-fluorophenoxy)acetate
CID 769252
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
methyl 2-(4-fluorophenoxy)acetate
CID 580550
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
CID 44660313
[2-(cyclopentylamino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791687
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-dimethoxyphosphorylethenyl 2-(4-fluorophenoxy)acetate
CID 71428714
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
cyclohexyl 2-[4-(benzylcarbamoyl)phenoxy]acetate
CID 1192156
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
CID 895719

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride (CID 44656295) is (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride is C[NH+]1CCCC(OC(=O)COc2ccc(F)cc2)C1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride?
The InChIKey is RPIZSFYNTPAGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3.ClH/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12;/h4-7,13H,2-3,8-10H2,1H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride?
(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride has a molecular weight of 303.76 g/mol, XLogP of -2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride is sourced from PubChem (CID 44656295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).