4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase ID: 47668
• Molecular Formular: C11H12F3N3O
• Molecular Mass: 259.2276896
• Monoisotopic Mass: 259.09324668
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O/c12-11(13,14)7-1-2-9(8(15)5-7)17-4-3-16-10(18)6-17/h1-2,5H,3-4,6,15H2,(H,16,18)
• InChIKey: XCYHDPGKQQVCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-2-one
• Synonyms: 4-[2-Amino-4-(trifluoromethyl)phenyl]-2-piperazinone; 4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-2-one

Database IDs

• MDL Number: MFCD09046843
• PubChem SID: 162052431
• PubChem CID: 16774455

CALCULATED PROPERTIES

• Acid pKa: 12.440427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.852275
• LogD (pH = 7.4): 0.8533863
• Log P: 0.85340405
• Molar Refractivity: 61.9952 cm^3
• Polarizability: 21.699224 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%