[4-fluoro-3-(1H-imidazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 259197
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1(Cn2cncc2)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)Cn1cncc1)F
• InChI: InChI=1S/C11H12FN3/c12-11-2-1-9(6-13)5-10(11)7-15-4-3-14-8-15/h1-5,8H,6-7,13H2
• InChIKey: PUURIIOXNCEPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(1H-imidazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methanamine
• Synonyms: [4-fluoro-3-(1H-imidazol-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09811188
• PubChem SID: 164315107
• PubChem CID: 18070976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4396708
• LogD (pH = 7.4): -1.005563
• Log P: 1.0713954
• Molar Refractivity: 57.2119 cm^3
• Polarizability: 21.516401 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%