(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C18H18BrFN2O2 — CID 46522257

IUPAC(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br
InChIInChI=1S/C18H18BrFN2O2/c1-24-17-7-2-13(12-16(17)19)18(23)22-10-8-21(9-11-22)15-5-3-14(20)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyVNNSLNAOQAUWAX-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.56
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 46522257) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID46522257
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br
InChIInChI=1S/C18H18BrFN2O2/c1-24-17-7-2-13(12-16(17)19)18(23)22-10-8-21(9-11-22)15-5-3-14(20)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyVNNSLNAOQAUWAX-UHFFFAOYSA-N
XLogP3.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 41275187
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 46522257) is (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is VNNSLNAOQAUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c1-24-17-7-2-13(12-16(17)19)18(23)22-10-8-21(9-11-22)15-5-3-14(20)4-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 393.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46522257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).