[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methanamine

• ChemBase ID: 271170
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: N1(c2c(cc(cc2)F)CN)CCN(CC1)C
• Canonical SMILES: NCc1cc(F)ccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H18FN3/c1-15-4-6-16(7-5-15)12-3-2-11(13)8-10(12)9-14/h2-3,8H,4-7,9,14H2,1H3
• InChIKey: AOMZOFLJBIZANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methanamine
• Synonyms: [5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11640142
• PubChem SID: 164327080
• PubChem CID: 43313684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7736979
• LogD (pH = 7.4): -0.7054103
• Log P: 1.1968796
• Molar Refractivity: 65.2265 cm^3
• Polarizability: 24.485933 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%