tert-butyl 3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 805450
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)c1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-8-7-20-13(10-21)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13,20H,7-8,10H2,1-3H3
• InChIKey: IWJOMTDAZHNCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• Synonyms: 3-(3-TRIFLUOROMETHYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886767-85-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6870959
• LogD (pH = 7.4): 3.0638175
• Log P: 3.216475
• Molar Refractivity: 80.7004 cm^3
• Polarizability: 30.686182 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%