2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone

C14H19BrFN3O — CID 61017528

IUPAC2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFN3O/c1-18(9-11-8-12(16)2-3-13(11)15)10-14(20)19-6-4-17-5-7-19/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyLWVKRFQUKQJEIQ-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.45
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 61017528) has the molecular formula C14H19BrFN3O and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID61017528
Molecular FormulaC14H19BrFN3O
Molecular Weight344.23 g/mol
Exact Mass343.07
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFN3O/c1-18(9-11-8-12(16)2-3-13(11)15)10-14(20)19-6-4-17-5-7-19/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyLWVKRFQUKQJEIQ-UHFFFAOYSA-N
XLogP1.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 102841504
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
2-(2,4-difluorophenyl)-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119454848

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 61017528) is 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is LWVKRFQUKQJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O/c1-18(9-11-8-12(16)2-3-13(11)15)10-14(20)19-6-4-17-5-7-19/h2-3,8,17H,4-7,9-10H2,1H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 344.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 61017528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).