[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

C18H14BrF3N2O2 — CID 46472827

IUPAC[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H14BrF3N2O2/c19-13-7-12(8-14(20)10-13)18(26)24-5-3-23(4-6-24)17(25)11-1-2-15(21)16(22)9-11/h1-2,7-10H,3-6H2
InChIKeyHODLQNSAHUSAIJ-UHFFFAOYSA-N
MW427.22 g/mol
LogP3.46
Rot. Bonds2

About [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 46472827) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID46472827
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H14BrF3N2O2/c19-13-7-12(8-14(20)10-13)18(26)24-5-3-23(4-6-24)17(25)11-1-2-15(21)16(22)9-11/h1-2,7-10H,3-6H2
InChIKeyHODLQNSAHUSAIJ-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-bromophenyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113077272
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
CID 110629427
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
(3-bromo-5-fluorophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55706709
(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251432
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 46472827) is [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1cc(F)cc(Br)c1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is HODLQNSAHUSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-13-7-12(8-14(20)10-13)18(26)24-5-3-23(4-6-24)17(25)11-1-2-15(21)16(22)9-11/h1-2,7-10H,3-6H2.
What are the key properties of [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 427.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 46472827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).