tert-butyl 3-[(4-fluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805703
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)F
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-8-18-14(11-19)10-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: INMJHVDGOWMVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 3-(4-FLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886772-26-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7349111
• LogD (pH = 7.4): 2.3826437
• Log P: 2.7699895
• Molar Refractivity: 79.6981 cm^3
• Polarizability: 31.107628 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%