(3-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 114851
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1(n(ccn1)C)C(c1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)C(c1nccn1C)N
• InChI: InChI=1S/C11H12FN3/c1-15-6-5-14-11(15)10(13)8-3-2-4-9(12)7-8/h2-7,10H,13H2,1H3
• InChIKey: MJRFADGYJSKDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (3-fluorophenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: [(3-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]amine; (3-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methylamine

Database IDs

• CAS Number: 874623-46-8
• MDL Number: MFCD07692321
• PubChem SID: 162099827
• PubChem CID: 16226824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62540483
• LogD (pH = 7.4): 0.96648896
• Log P: 1.356518
• Molar Refractivity: 56.2842 cm^3
• Polarizability: 21.512808 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.421
• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%; 95+%