4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one

C12H14BrFN2O — CID 64694567

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(F)cc2Br)CC1=O
InChIInChI=1S/C12H14BrFN2O/c1-15-4-5-16(8-12(15)17)7-9-2-3-10(14)6-11(9)13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyCKLAKHMFPBOVNO-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.86
Rot. Bonds2

About 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one

4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one (PubChem CID 64694567) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
PubChem CID64694567
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(F)cc2Br)CC1=O
InChIInChI=1S/C12H14BrFN2O/c1-15-4-5-16(8-12(15)17)7-9-2-3-10(14)6-11(9)13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyCKLAKHMFPBOVNO-UHFFFAOYSA-N
XLogP1.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one
CID 64695787
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62928955
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046
1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16593876
4-[(5-bromothiophen-2-yl)methyl]-1-methylpiperazin-2-one
CID 64694976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one (CID 64694567) is 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one is CN1CCN(Cc2ccc(F)cc2Br)CC1=O.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one?
The InChIKey is CKLAKHMFPBOVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-15-4-5-16(8-12(15)17)7-9-2-3-10(14)6-11(9)13/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one?
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one has a molecular weight of 301.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64694567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).