2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone

C15H21BrFN3O2 — CID 120965945

IUPAC2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CCOc1cc(F)cc(Br)c1)CC(=O)N1CCNCC1
InChIInChI=1S/C15H21BrFN3O2/c1-19(11-15(21)20-4-2-18-3-5-20)6-7-22-14-9-12(16)8-13(17)10-14/h8-10,18H,2-7,11H2,1H3
InChIKeyCAKHKZGLCMGDHY-UHFFFAOYSA-N
MW374.25 g/mol
LogP1.33
Rot. Bonds6

About 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone

2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 120965945) has the molecular formula C15H21BrFN3O2 and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID120965945
Molecular FormulaC15H21BrFN3O2
Molecular Weight374.25 g/mol
Exact Mass373.08
IUPAC Name2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CCOc1cc(F)cc(Br)c1)CC(=O)N1CCNCC1
InChIInChI=1S/C15H21BrFN3O2/c1-19(11-15(21)20-4-2-18-3-5-20)6-7-22-14-9-12(16)8-13(17)10-14/h8-10,18H,2-7,11H2,1H3
InChIKeyCAKHKZGLCMGDHY-UHFFFAOYSA-N
XLogP1.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915080
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915397
2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 60697432
2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915450
2-[2-(4-fluorophenoxy)ethyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55431470
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
2-[3-fluoropropyl(methyl)amino]-1-piperazin-1-ylethanone
CID 81113401
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone (CID 120965945) is 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone is CN(CCOc1cc(F)cc(Br)c1)CC(=O)N1CCNCC1.
What is the InChIKey of 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is CAKHKZGLCMGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O2/c1-19(11-15(21)20-4-2-18-3-5-20)6-7-22-14-9-12(16)8-13(17)10-14/h8-10,18H,2-7,11H2,1H3.
What are the key properties of 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone?
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 374.25 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 120965945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).