tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 66277
• Molecular Formular: C16H22F3N3O2
• Molecular Mass: 345.3599896
• Monoisotopic Mass: 345.16641162
• SMILES: N1(CCN(CC1)c1c(cc(cc1)N)C(F)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-5-4-11(20)10-12(13)16(17,18)19/h4-5,10H,6-9,20H2,1-3H3
• InChIKey: PYQPVPBYELLURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Amino-2-trifluoromethylphenyl)piperazine; 1-Boc-4-(4-Amino-2-trifluoromethylphenyl)-piperazine

Database IDs

• CAS Number: 193902-87-3
• MDL Number: MFCD04117868
• PubChem SID: 162032016
• PubChem CID: 18007750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921047
• LogD (pH = 7.4): 2.8762894
• Log P: 2.877477
• Molar Refractivity: 86.9112 cm^3
• Polarizability: 31.505095 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%