[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C19H20BrFN2O — CID 55827633

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1F
InChIInChI=1S/C19H20BrFN2O/c1-14-6-7-15(12-18(14)21)19(24)23-10-8-22(9-11-23)13-16-4-2-3-5-17(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyDKFVTEVFMCEALL-UHFFFAOYSA-N
MW391.28 g/mol
LogP3.85
Rot. Bonds3

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 55827633) has the molecular formula C19H20BrFN2O and a molecular weight of 391.28 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID55827633
Molecular FormulaC19H20BrFN2O
Molecular Weight391.28 g/mol
Exact Mass390.07
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1F
InChIInChI=1S/C19H20BrFN2O/c1-14-6-7-15(12-18(14)21)19(24)23-10-8-22(9-11-23)13-16-4-2-3-5-17(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyDKFVTEVFMCEALL-UHFFFAOYSA-N
XLogP3.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
CID 19333465
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 19294943
2-(2-bromophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 54919565
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 55827633) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1F.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is DKFVTEVFMCEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O/c1-14-6-7-15(12-18(14)21)19(24)23-10-8-22(9-11-23)13-16-4-2-3-5-17(16)20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 391.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 55827633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).