1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione

C13H14ClFN2O2 — CID 112654102

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2cccc(F)c2Cl)C1=O
InChIInChI=1S/C13H14ClFN2O2/c1-2-10-13(19)17(11(18)6-16-10)7-8-4-3-5-9(15)12(8)14/h3-5,10,16H,2,6-7H2,1H3
InChIKeyBQLMBKFNXKJAOM-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.72
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione

1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 112654102) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID112654102
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2cccc(F)c2Cl)C1=O
InChIInChI=1S/C13H14ClFN2O2/c1-2-10-13(19)17(11(18)6-16-10)7-8-4-3-5-9(15)12(8)14/h3-5,10,16H,2,6-7H2,1H3
InChIKeyBQLMBKFNXKJAOM-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione
CID 66068058
3-ethyl-1-[(2-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66069576
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperazine-2,6-dione
CID 66067467
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067652
3-ethyl-1-(2-phenylethyl)piperazine-2,6-dione
CID 66069020
1-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 115984519
3-ethyl-1-[(2-fluorophenyl)methyl]piperazin-2-one
CID 55215575
4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
CID 104794567
3-[(2-chloro-3-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 115984165
3-ethyl-1-(2-pyrazol-1-ylethyl)piperazine-2,6-dione
CID 66068238
6-[(2-chloro-3-fluorophenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 115984515

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione (CID 112654102) is 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione is CCC1NCC(=O)N(Cc2cccc(F)c2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is BQLMBKFNXKJAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-2-10-13(19)17(11(18)6-16-10)7-8-4-3-5-9(15)12(8)14/h3-5,10,16H,2,6-7H2,1H3.
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione?
1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 284.72 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 112654102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).