[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine

• ChemBase ID: 263707
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(c2c(cc(cc2)CN)F)c(ncc1)C
• Canonical SMILES: NCc1ccc(c(c1)F)n1ccnc1C
• InChI: InChI=1S/C11H12FN3/c1-8-14-4-5-15(8)11-3-2-9(7-13)6-10(11)12/h2-6H,7,13H2,1H3
• InChIKey: VMEUQOMHWNIZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methanamine
• Synonyms: [3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191729
• PubChem SID: 164319617
• PubChem CID: 28965434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6006157
• LogD (pH = 7.4): -1.33381
• Log P: 0.8004
• Molar Refractivity: 67.1369 cm^3
• Polarizability: 22.195564 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%