4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one

C12H15F2N3O — CID 55145830

IUPAC4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
SMILESCNCc1cc(F)c(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C12H15F2N3O/c1-15-6-8-4-9(13)12(10(14)5-8)17-3-2-16-11(18)7-17/h4-5,15H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyUOJPSYGZLQBXKI-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.62
Rot. Bonds3

About 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one

4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one (PubChem CID 55145830) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
PubChem CID55145830
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
SMILESCNCc1cc(F)c(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C12H15F2N3O/c1-15-6-8-4-9(13)12(10(14)5-8)17-3-2-16-11(18)7-17/h4-5,15H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyUOJPSYGZLQBXKI-UHFFFAOYSA-N
XLogP0.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The IUPAC name of 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one (CID 55145830) is 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The canonical SMILES for 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one is CNCc1cc(F)c(N2CCNC(=O)C2)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The InChIKey is UOJPSYGZLQBXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-15-6-8-4-9(13)12(10(14)5-8)17-3-2-16-11(18)7-17/h4-5,15H,2-3,6-7H2,1H3,(H,16,18).
What are the key properties of 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one?
4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one has a molecular weight of 255.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 55145830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).