4-[4-(2-fluorobenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 17801
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: N1(c2ccc(cc2)N)CCN(CC1)C(=O)c1c(cccc1)F
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O/c18-16-4-2-1-3-15(16)17(22)21-11-9-20(10-12-21)14-7-5-13(19)6-8-14/h1-8H,9-12,19H2
• InChIKey: LKAAQQLSMFYKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-fluorobenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2-fluorobenzoyl)piperazin-1-yl]aniline
• Synonyms: [4-(4-Amino-phenyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone

Database IDs

• MDL Number: MFCD06663220
• PubChem SID: 160981108
• PubChem CID: 3164623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8296381
• LogD (pH = 7.4): 2.3117354
• Log P: 2.323254
• Molar Refractivity: 86.3952 cm^3
• Polarizability: 31.333965 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false