4-[4-(2-fluorophenyl)piperazine-1-carbonyl]aniline

• ChemBase ID: 41746
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: C(=O)(N1CCN(c2c(F)cccc2)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O/c18-15-3-1-2-4-16(15)20-9-11-21(12-10-20)17(22)13-5-7-14(19)8-6-13/h1-8H,9-12,19H2
• InChIKey: UKRYHOAUMZSDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]aniline
• Synonyms: (4-Aminophenyl)[4-(2-fluorophenyl)piperazino]-methanone; (4-Aminophenyl)[4-(2-fluorophenyl)piperazino]methanone

Database IDs

• MDL Number: MFCD06659557
• PubChem SID: 162046509
• PubChem CID: 2783218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3203716
• LogD (pH = 7.4): 2.3232176
• Log P: 2.323254
• Molar Refractivity: 86.3952 cm^3
• Polarizability: 31.334295 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 °C; 161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%