1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione

C21H23FN2O2 — CID 110413769

IUPAC1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O2/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)21(26)10-9-20(25)18-7-2-3-8-19(18)22/h2-8,15H,9-14H2,1H3
InChIKeySKKOMPYCVAJLPJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.45
Rot. Bonds5

About 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione

1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 110413769) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID110413769
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O2/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)21(26)10-9-20(25)18-7-2-3-8-19(18)22/h2-8,15H,9-14H2,1H3
InChIKeySKKOMPYCVAJLPJ-UHFFFAOYSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
CID 110632664
2-fluoro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 18120436
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
N-[2-(2-fluorophenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108948236
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione (CID 110413769) is 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione is Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is SKKOMPYCVAJLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)21(26)10-9-20(25)18-7-2-3-8-19(18)22/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 354.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).