tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate

• ChemBase ID: 264957
• Molecular Formular: C16H24FN3O2
• Molecular Mass: 309.3790632
• Monoisotopic Mass: 309.18525524
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)CN)F)CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccc(c(c1)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17/h4-5,10H,6-9,11,18H2,1-3H3
• InChIKey: RKPOSFCQCMOLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD14705683
• PubChem SID: 164320867
• PubChem CID: 20785711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8859416
• LogD (pH = 7.4): 0.09074474
• Log P: 2.0970247
• Molar Refractivity: 84.9269 cm^3
• Polarizability: 32.25856 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%