1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione

C21H22BrFN2O2 — CID 47004901

IUPAC1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccccc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrFN2O2/c22-18-7-5-16(6-8-18)20(26)9-10-21(27)25-13-11-24(12-14-25)15-17-3-1-2-4-19(17)23/h1-8H,9-15H2
InChIKeyGEQVHGKMUDHJMS-UHFFFAOYSA-N
MW433.32 g/mol
LogP3.90
Rot. Bonds6

About 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione

1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 47004901) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID47004901
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccccc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrFN2O2/c22-18-7-5-16(6-8-18)20(26)9-10-21(27)25-13-11-24(12-14-25)15-17-3-1-2-4-19(17)23/h1-8H,9-15H2
InChIKeyGEQVHGKMUDHJMS-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

4-chloro-N-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 25471182
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
CID 58156443
(4-bromophenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 113074261
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione (CID 47004901) is 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2ccccc2F)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is GEQVHGKMUDHJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c22-18-7-5-16(6-8-18)20(26)9-10-21(27)25-13-11-24(12-14-25)15-17-3-1-2-4-19(17)23/h1-8H,9-15H2.
What are the key properties of 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione?
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 433.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 47004901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).