4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline

• ChemBase ID: 41771
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: c1c(ccc(c1)N1CCN(CC1)C(=O)c1ccc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)14-3-7-16(8-4-14)23-9-11-24(12-10-23)17(25)13-1-5-15(22)6-2-13/h1-8H,9-12,22H2
• InChIKey: CEDMZPJUWJVNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline
• IUPAC Traditional name: 4-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}aniline
• Synonyms: (4-Aminophenyl){4-[4-(trifluoromethyl)phenyl]-piperazino}methanone; (4-Aminophenyl){4-[4-(trifluoromethyl)phenyl]piperazino}methanone

Database IDs

• MDL Number: MFCD06659566
• PubChem SID: 162046534
• PubChem CID: 2783219

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0583498
• Log P: 3.0584006
• Molar Refractivity: 92.1525 cm^3
• Polarizability: 32.72213 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.05438

PROPERTIES

Physical Property

• Melting Point: 151 °C; 151°C

Safety Information

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

Product Information

• Purity: > 95%; >95%