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

C14H18BrFN2O — CID 80660633

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCBr)CC2)cc1F
InChIInChI=1S/C14H18BrFN2O/c1-11-2-3-12(10-13(11)16)14(19)18-8-6-17(5-4-15)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyWRWLUQMLQSIHIP-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.29
Rot. Bonds3

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

[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 80660633) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID80660633
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCBr)CC2)cc1F
InChIInChI=1S/C14H18BrFN2O/c1-11-2-3-12(10-13(11)16)14(19)18-8-6-17(5-4-15)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyWRWLUQMLQSIHIP-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
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-fluoro-4-methylphenyl)methanone
CID 55827633
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505763
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 80660633) is [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(CCBr)CC2)cc1F.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is WRWLUQMLQSIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-11-2-3-12(10-13(11)16)14(19)18-8-6-17(5-4-15)7-9-18/h2-3,10H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 329.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 80660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).