2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

C19H20ClFN2O3 — CID 120735998

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc2c(c1)OCO2)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C19H19FN2O3.ClH/c20-15-3-1-2-14(10-15)16-11-21-6-7-22(16)19(23)9-13-4-5-17-18(8-13)25-12-24-17;/h1-5,8,10,16,21H,6-7,9,11-12H2;1H
InChIKeyNXQANGKNTJQBBX-UHFFFAOYSA-N
MW378.83 g/mol
LogP2.69
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120735998) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120735998
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc2c(c1)OCO2)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C19H19FN2O3.ClH/c20-15-3-1-2-14(10-15)16-11-21-6-7-22(16)19(23)9-13-4-5-17-18(8-13)25-12-24-17;/h1-5,8,10,16,21H,6-7,9,11-12H2;1H
InChIKeyNXQANGKNTJQBBX-UHFFFAOYSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735590
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120736155
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120735990
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 120737437
2-[benzyl(methyl)amino]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737496
N,N-diethyl-2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethanesulfonamide;hydrochloride
CID 120737225
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120735998) is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc2c(c1)OCO2)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is NXQANGKNTJQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3.ClH/c20-15-3-1-2-14(10-15)16-11-21-6-7-22(16)19(23)9-13-4-5-17-18(8-13)25-12-24-17;/h1-5,8,10,16,21H,6-7,9,11-12H2;1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 378.83 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120735998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).