1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione

C21H22ClFN2O2 — CID 110310485

IUPAC1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1c1ccccc1F
InChIInChI=1S/C21H22ClFN2O2/c1-24-12-13-25(14-19(24)17-4-2-3-5-18(17)23)21(27)11-10-20(26)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3
InChIKeyMKFOGODSECEAEY-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.96
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione (PubChem CID 110310485) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
PubChem CID110310485
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1c1ccccc1F
InChIInChI=1S/C21H22ClFN2O2/c1-24-12-13-25(14-19(24)17-4-2-3-5-18(17)23)21(27)11-10-20(26)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3
InChIKeyMKFOGODSECEAEY-UHFFFAOYSA-N
XLogP3.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110310462
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310464
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-morpholin-4-ylsulfonylpropan-1-one
CID 110310475
1-(3,4-dimethylphenyl)-4-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110631946
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293046
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293021
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110310478
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 110421982
2-(4-ethoxyphenyl)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]ethanone
CID 110293051
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110310490

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione (CID 110310485) is 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione is CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1c1ccccc1F.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is MKFOGODSECEAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-24-12-13-25(14-19(24)17-4-2-3-5-18(17)23)21(27)11-10-20(26)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 388.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110310485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).