2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]aniline

• ChemBase ID: 279634
• Molecular Formular: C13H16F3N3O
• Molecular Mass: 287.2808496
• Monoisotopic Mass: 287.12454681
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: Nc1ccccc1C(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O/c14-13(15,16)9-18-5-7-19(8-6-18)12(20)10-3-1-2-4-11(10)17/h1-4H,5-9,17H2
• InChIKey: DSHPUEFSFVJHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444658
• PubChem SID: 164335544
• PubChem CID: 16228122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.894032
• LogD (pH = 7.4): 1.8945218
• Log P: 1.8945282
• Molar Refractivity: 71.1304 cm^3
• Polarizability: 25.474873 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%