1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one

C12H14BrFN2O — CID 63606616

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1NCCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C12H14BrFN2O/c1-8-12(17)16(5-4-15-8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyXVYUNZLUCJYRJY-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.91
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one

1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 63606616) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID63606616
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1NCCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C12H14BrFN2O/c1-8-12(17)16(5-4-15-8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyXVYUNZLUCJYRJY-UHFFFAOYSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883908
1-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 114933249
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
CID 107907297
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880150
1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 82929772
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
3-ethyl-1-[(2-fluorophenyl)methyl]piperazin-2-one
CID 55215575
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one (CID 63606616) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one is CC1NCCN(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is XVYUNZLUCJYRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-8-12(17)16(5-4-15-8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 301.16 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63606616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).