(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride

C13H17ClFNO2 — CID 2942243

IUPAC(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
SMILESCN1CCC(OC(=O)c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H
InChIKeyGWUGUXNRHDRIBB-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.50
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride

(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride (PubChem CID 2942243) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
PubChem CID2942243
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
SMILESCN1CCC(OC(=O)c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H
InChIKeyGWUGUXNRHDRIBB-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
1-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227335
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
CID 130399843
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
CID 755779
methyl 3-fluorobenzoate
CID 521184
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride (CID 2942243) is (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride is CN1CCC(OC(=O)c2cccc(F)c2)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride?
The InChIKey is GWUGUXNRHDRIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride?
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride has a molecular weight of 273.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 2942243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).