1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone

C13H18FN3O — CID 162439771

IUPAC1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(F)c(N)c2C)CC1
InChIInChI=1S/C13H18FN3O/c1-9-12(4-3-11(14)13(9)15)17-7-5-16(6-8-17)10(2)18/h3-4H,5-8,15H2,1-2H3
InChIKeyRBADZAXTAAANCR-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.38
Rot. Bonds1

About 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone

1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 162439771) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID162439771
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(F)c(N)c2C)CC1
InChIInChI=1S/C13H18FN3O/c1-9-12(4-3-11(14)13(9)15)17-7-5-16(6-8-17)10(2)18/h3-4H,5-8,15H2,1-2H3
InChIKeyRBADZAXTAAANCR-UHFFFAOYSA-N
XLogP1.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone (CID 162439771) is 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(F)c(N)c2C)CC1.
What is the InChIKey of 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is RBADZAXTAAANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9-12(4-3-11(14)13(9)15)17-7-5-16(6-8-17)10(2)18/h3-4H,5-8,15H2,1-2H3.
What are the key properties of 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone?
1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 251.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-fluoro-2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162439771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).