4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one

C12H16FN3O — CID 63597180

IUPAC4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1c(N)cccc1F
InChIInChI=1S/C12H16FN3O/c1-8-12(17)15-5-6-16(8)7-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7,14H2,1H3,(H,15,17)
InChIKeyJTNNWXOZYQVMRH-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.73
Rot. Bonds2

About 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one

4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 63597180) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID63597180
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1c(N)cccc1F
InChIInChI=1S/C12H16FN3O/c1-8-12(17)15-5-6-16(8)7-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7,14H2,1H3,(H,15,17)
InChIKeyJTNNWXOZYQVMRH-UHFFFAOYSA-N
XLogP0.73
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one (CID 63597180) is 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1c(N)cccc1F.
What is the InChIKey of 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is JTNNWXOZYQVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8-12(17)15-5-6-16(8)7-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7,14H2,1H3,(H,15,17).
What are the key properties of 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one?
4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 237.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63597180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).