4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione

C12H14FN3O2 — CID 114065682

IUPAC4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCNCc1c(F)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H14FN3O2/c1-14-5-8-9(13)3-2-4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18)
InChIKeyBRWOPEVTGGYBBW-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.01
Rot. Bonds3

About 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione

4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione (PubChem CID 114065682) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
PubChem CID114065682
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCNCc1c(F)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H14FN3O2/c1-14-5-8-9(13)3-2-4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18)
InChIKeyBRWOPEVTGGYBBW-UHFFFAOYSA-N
XLogP0.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-fluorophenyl)piperazine-2,6-dione
CID 66082916
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
CID 66085166
4-(2,3-dimethylphenyl)piperazine-2,6-dione
CID 63787849
4-(2-bromo-6-fluorophenyl)piperazine-2,6-dione
CID 107603680
4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
CID 66084158
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
CID 66085779
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
4-[2-(2-amino-2-methylpropyl)phenyl]piperazine-2,6-dione
CID 117407706
2-(2-fluorophenyl)-4-(methylaminomethyl)-1H-pyrazol-5-one
CID 83889894
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512748
4-[2-methyl-4-(propylaminomethyl)phenyl]piperazine-2,6-dione
CID 66085155

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione (CID 114065682) is 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione is CNCc1c(F)cccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The InChIKey is BRWOPEVTGGYBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-14-5-8-9(13)3-2-4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18).
What are the key properties of 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione has a molecular weight of 251.26 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-(methylaminomethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 114065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).