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

C21H26ClFN2O2 — CID 120736855

IUPAC1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1cccc(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)c1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-15(16-5-4-8-19(13-16)26-2)11-21(25)24-10-9-23-14-20(24)17-6-3-7-18(22)12-17;/h3-8,12-13,15,20,23H,9-11,14H2,1-2H3;1H
InChIKeyDJMMKIPURKNZKP-UHFFFAOYSA-N
MW392.90 g/mol
LogP3.92
Rot. Bonds5

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

1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride (PubChem CID 120736855) 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]-3-(3-methoxyphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
PubChem CID120736855
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1cccc(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)c1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-15(16-5-4-8-19(13-16)26-2)11-21(25)24-10-9-23-14-20(24)17-6-3-7-18(22)12-17;/h3-8,12-13,15,20,23H,9-11,14H2,1-2H3;1H
InChIKeyDJMMKIPURKNZKP-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 120739061
3-(2-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120736221
3-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 120735267
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 120736388
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 120737651
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 120735703
4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120736228
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride (CID 120736855) is 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride is COc1cccc(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)c1.Cl.
What is the InChIKey of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The InChIKey is DJMMKIPURKNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2.ClH/c1-15(16-5-4-8-19(13-16)26-2)11-21(25)24-10-9-23-14-20(24)17-6-3-7-18(22)12-17;/h3-8,12-13,15,20,23H,9-11,14H2,1-2H3;1H.
What are the key properties of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride has a molecular weight of 392.90 g/mol, XLogP of 3.92, 5 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]-3-(3-methoxyphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 120736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).