1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C19H18BrFN2O2 — CID 55656852

IUPAC1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H18BrFN2O2/c20-16-3-1-2-15(13-16)19(25)23-10-8-22(9-11-23)18(24)12-14-4-6-17(21)7-5-14/h1-7,13H,8-12H2
InChIKeyWQQDCIFQKLSFIF-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.12
Rot. Bonds3

About 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55656852) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55656852
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H18BrFN2O2/c20-16-3-1-2-15(13-16)19(25)23-10-8-22(9-11-23)18(24)12-14-4-6-17(21)7-5-14/h1-7,13H,8-12H2
InChIKeyWQQDCIFQKLSFIF-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108568007
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60619856
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55656852) is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is WQQDCIFQKLSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c20-16-3-1-2-15(13-16)19(25)23-10-8-22(9-11-23)18(24)12-14-4-6-17(21)7-5-14/h1-7,13H,8-12H2.
What are the key properties of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 405.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55656852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).