4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

• ChemBase ID: 117752
• Molecular Formular: C12H16F3N3
• Molecular Mass: 259.2707496
• Monoisotopic Mass: 259.12963219
• SMILES: N1(c2ccc(N)cc2)CCN(CC(F)(F)F)CC1
• Canonical SMILES: FC(CN1CCN(CC1)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C12H16F3N3/c13-12(14,15)9-17-5-7-18(8-6-17)11-3-1-10(16)2-4-11/h1-4H,5-9,16H2
• InChIKey: USTSWOLARJXUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
• Synonyms: {4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl}amine

Database IDs

• MDL Number: MFCD11982041
• PubChem SID: 162089846
• PubChem CID: 18521968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4829152
• LogD (pH = 7.4): 2.0397313
• Log P: 2.0545795
• Molar Refractivity: 66.6872 cm^3
• Polarizability: 23.697943 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.43676

Product Information

• Purity: 95+%