1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one

C13H15BrF2N2O — CID 106270822

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(F)ccc(Br)c2F)C1=O
InChIInChI=1S/C13H15BrF2N2O/c1-2-11-13(19)18(6-5-17-11)7-8-10(15)4-3-9(14)12(8)16/h3-4,11,17H,2,5-7H2,1H3
InChIKeyUXLUBQIRGDUGHJ-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.44
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one

1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one (PubChem CID 106270822) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one
PubChem CID106270822
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(F)ccc(Br)c2F)C1=O
InChIInChI=1S/C13H15BrF2N2O/c1-2-11-13(19)18(6-5-17-11)7-8-10(15)4-3-9(14)12(8)16/h3-4,11,17H,2,5-7H2,1H3
InChIKeyUXLUBQIRGDUGHJ-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(2-fluorophenyl)methyl]piperazin-2-one
CID 55215575
1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one
CID 63601576
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
3-ethyl-1-[(4-ethylphenyl)methyl]piperazin-2-one
CID 63601928
(3S)-1-benzyl-3-ethylpiperazin-2-one
CID 45095306
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one
CID 63601575
1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
CID 104810265
(3R)-1,3-diethylpiperazin-2-one
CID 96645682
1-[(3-bromo-2,6-difluorophenyl)methyl]imidazolidine-2,4-dione
CID 106266616
1-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 114933249
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
CID 106269349
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one (CID 106270822) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one is CCC1NCCN(Cc2c(F)ccc(Br)c2F)C1=O.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is UXLUBQIRGDUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c1-2-11-13(19)18(6-5-17-11)7-8-10(15)4-3-9(14)12(8)16/h3-4,11,17H,2,5-7H2,1H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one?
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 333.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 106270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).