[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone

C18H20FN3O — CID 96693276

IUPAC[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc(N)cc1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H20FN3O/c1-13-5-6-16(20)12-17(13)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,20H2,1H3
InChIKeyGKJYVXHZYMMJGV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.68
Rot. Bonds2

About [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone

[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 96693276) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID96693276
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1ccc(N)cc1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H20FN3O/c1-13-5-6-16(20)12-17(13)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,20H2,1H3
InChIKeyGKJYVXHZYMMJGV-UHFFFAOYSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone (CID 96693276) is [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone is Cc1ccc(N)cc1N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is GKJYVXHZYMMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-13-5-6-16(20)12-17(13)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10,20H2,1H3.
What are the key properties of [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 313.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 96693276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).