4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroaniline

• ChemBase ID: 97833
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: Nc1cc(c(cc1)N1C[C@H](N[C@H](C1)C)C)F
• Canonical SMILES: C[C@@H]1N[C@H](C)CN(C1)c1ccc(cc1F)N
• InChI: InChI=1S/C12H18FN3/c1-8-6-16(7-9(2)15-8)12-4-3-10(14)5-11(12)13/h3-5,8-9,15H,6-7,14H2,1-2H3/t8-,9+
• InChIKey: FKXNCZPJTRPOGY-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroaniline
• IUPAC Traditional name: 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroaniline
• Synonyms: 1-(4-Amino-2-fluorophenyl)-cis-3,5-dimethylpiperazine; 4-(cis-3,5-Dimethylpiperazin-1-yl)-3-fluoroaniline

Database IDs

• CAS Number: 943752-32-7
• PubChem SID: 162084372
• PubChem CID: 45925742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4589636
• LogD (pH = 7.4): 0.05749262
• Log P: 1.6922873
• Molar Refractivity: 64.9964 cm^3
• Polarizability: 24.108068 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Corrosive