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

C14H18BrFN2O2 — CID 102885135

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCBr)CC2)c(F)c1
InChIInChI=1S/C14H18BrFN2O2/c1-20-11-2-3-12(13(16)10-11)14(19)18-8-6-17(5-4-15)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyLEOPHXRKGSXIEY-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.99
Rot. Bonds4

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

[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (PubChem CID 102885135) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
PubChem CID102885135
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCBr)CC2)c(F)c1
InChIInChI=1S/C14H18BrFN2O2/c1-20-11-2-3-12(13(16)10-11)14(19)18-8-6-17(5-4-15)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyLEOPHXRKGSXIEY-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
(2-fluoro-4-methoxyphenyl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95345550
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 86911352
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
(2-fluoro-4-methoxyphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181646
N-cyclopropyl-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 86907285
(2-fluoro-4-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 55653073
3-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]butanoic acid
CID 154746368
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
(2-fluoro-4-methoxyphenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38910645
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 63308508

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (CID 102885135) is [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(CCBr)CC2)c(F)c1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The InChIKey is LEOPHXRKGSXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-20-11-2-3-12(13(16)10-11)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]-(2-fluoro-4-methoxyphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone has a molecular weight of 345.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 102885135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).