1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione

C13H13BrF2N2O2 — CID 106269330

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2c(F)ccc(Br)c2F)C(=O)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-2-17-5-6-18(13(20)12(17)19)7-8-10(15)4-3-9(14)11(8)16/h3-4H,2,5-7H2,1H3
InChIKeyNXHGDNABEAPXMK-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.92
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 106269330) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
PubChem CID106269330
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2c(F)ccc(Br)c2F)C(=O)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-2-17-5-6-18(13(20)12(17)19)7-8-10(15)4-3-9(14)11(8)16/h3-4H,2,5-7H2,1H3
InChIKeyNXHGDNABEAPXMK-UHFFFAOYSA-N
XLogP1.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one
CID 106270822
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
CID 106269349
1-[(3-bromo-2,6-difluorophenyl)methyl]imidazolidine-2,4-dione
CID 106266616
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 54970796
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 106269267
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoro-2,3-dihydroindole
CID 106269290
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione (CID 106269330) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(Cc2c(F)ccc(Br)c2F)C(=O)C1=O.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is NXHGDNABEAPXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-2-17-5-6-18(13(20)12(17)19)7-8-10(15)4-3-9(14)11(8)16/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione?
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 347.16 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 106269330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).