1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride

C16H23ClF2N2O2 — CID 119662837

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N2O2.ClH/c17-13-2-3-15(18)12(10-13)11-16(21)20-7-4-14(5-8-20)22-9-1-6-19;/h2-3,10,14H,1,4-9,11,19H2;1H
InChIKeyFVZITKFJHILWCB-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride (PubChem CID 119662837) has the molecular formula C16H23ClF2N2O2 and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
PubChem CID119662837
Molecular FormulaC16H23ClF2N2O2
Molecular Weight348.82 g/mol
Exact Mass348.14
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N2O2.ClH/c17-13-2-3-15(18)12(10-13)11-16(21)20-7-4-14(5-8-20)22-9-1-6-19;/h2-3,10,14H,1,4-9,11,19H2;1H
InChIKeyFVZITKFJHILWCB-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.29
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 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride (CID 119662837) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The InChIKey is FVZITKFJHILWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2.ClH/c17-13-2-3-15(18)12(10-13)11-16(21)20-7-4-14(5-8-20)22-9-1-6-19;/h2-3,10,14H,1,4-9,11,19H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride has a molecular weight of 348.82 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).