1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride

C21H26ClFN2O2 — CID 120737651

IUPAC1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1ccc(CCCC(=O)N2CCNCC2c2cccc(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-26-19-10-8-16(9-11-19)4-2-7-21(25)24-13-12-23-15-20(24)17-5-3-6-18(22)14-17;/h3,5-6,8-11,14,20,23H,2,4,7,12-13,15H2,1H3;1H
InChIKeyUCHVANWXYIAODF-UHFFFAOYSA-N
MW392.90 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride

1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride (PubChem CID 120737651) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
PubChem CID120737651
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1ccc(CCCC(=O)N2CCNCC2c2cccc(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-26-19-10-8-16(9-11-19)4-2-7-21(25)24-13-12-23-15-20(24)17-5-3-6-18(22)14-17;/h3,5-6,8-11,14,20,23H,2,4,7,12-13,15H2,1H3;1H
InChIKeyUCHVANWXYIAODF-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-5-(4-methoxyphenyl)pentane-1,5-dione
CID 120737260
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 120735703
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 120736388
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120737699
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120757042
5-[2-(3-fluorophenyl)piperazin-1-yl]-5-oxo-N,N-dipropylpentanamide
CID 120736864
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 120736855
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
(2,4-dimethoxyphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736417

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride (CID 120737651) is 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride is COc1ccc(CCCC(=O)N2CCNCC2c2cccc(F)c2)cc1.Cl.
What is the InChIKey of 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The InChIKey is UCHVANWXYIAODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2.ClH/c1-26-19-10-8-16(9-11-19)4-2-7-21(25)24-13-12-23-15-20(24)17-5-3-6-18(22)14-17;/h3,5-6,8-11,14,20,23H,2,4,7,12-13,15H2,1H3;1H.
What are the key properties of 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride has a molecular weight of 392.90 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 120737651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).