1-{4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 66278
• Molecular Formular: C13H16F3N3O
• Molecular Mass: 287.2808496
• Monoisotopic Mass: 287.12454681
• SMILES: C(=O)(C)N1CCN(CC1)c1c(cc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H16F3N3O/c1-9(20)18-4-6-19(7-5-18)12-3-2-10(17)8-11(12)13(14,15)16/h2-3,8H,4-7,17H2,1H3
• InChIKey: BLHJDWJKRCLDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-(4-(4-Amino-2-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone; 4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)aniline; 1-[4-(4-Amino-2-trifluoromethylphenyl)-piperazin-1-yl]ethanone; 1-[4-(4-AMino-2-trifluoroMethylphenyl)piperazin-1-yl]ethanone

Database IDs

• CAS Number: 914348-88-2
• MDL Number: MFCD04117870
• PubChem SID: 162032017
• PubChem CID: 40425426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1160897
• LogD (pH = 7.4): 1.2029961
• Log P: 1.2042261
• Molar Refractivity: 71.482 cm^3
• Polarizability: 25.305857 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%