tert-butyl 4-(4-amino-2,6-difluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 97834
• Molecular Formular: C15H21F2N3O2
• Molecular Mass: 313.3429464
• Monoisotopic Mass: 313.16018337
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2c(cc(cc2F)N)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1c(F)cc(cc1F)N)OC(C)(C)C
• InChI: InChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3
• InChIKey: SKNCMVAICXALKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-amino-2,6-difluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-amino-2,6-difluorophenyl)piperazine-1-carboxylate
• Synonyms: 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3,5-difluoroaniline; tert-Butyl 4-(4-amino-2,6-difluorophenyl)piperazine-1-carboxylate; 4-(4-Amino-2,6-difluorophenyl)piperazine, N1-BOC protected

Database IDs

• CAS Number: 170104-82-2
• PubChem SID: 162084373
• PubChem CID: 45925741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2756073
• LogD (pH = 7.4): 2.2849123
• Log P: 2.2850323
• Molar Refractivity: 81.3703 cm^3
• Polarizability: 29.810818 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant