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

• ChemBase ID: 235707
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: n1(c2c(cc(cc2)C(N)C)F)c(ncc1)C
• Canonical SMILES: Fc1cc(ccc1n1ccnc1C)C(N)C
• InChI: InChI=1S/C12H14FN3/c1-8(14)10-3-4-12(11(13)7-10)16-6-5-15-9(16)2/h3-8H,14H2,1-2H3
• InChIKey: OLYHKXCNZFOCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11137177
• PubChem SID: 164291617
• PubChem CID: 43188938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2360373
• LogD (pH = 7.4): -1.1377827
• Log P: 1.2135
• Molar Refractivity: 71.5557 cm^3
• Polarizability: 24.036676 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%