[(3-fluorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 13393
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: C(CNCc1cc(ccc1)F)Cn1cncc1
• Canonical SMILES: Fc1cccc(c1)CNCCCn1cncc1
• InChI: InChI=1S/C13H16FN3/c14-13-4-1-3-12(9-13)10-15-5-2-7-17-8-6-16-11-17/h1,3-4,6,8-9,11,15H,2,5,7,10H2
• InChIKey: HAQKVBPVRIFGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: (3-Fluoro-benzyl)-(3-imidazol-1-yl-propyl)-amine

Database IDs

• MDL Number: MFCD03724744
• PubChem SID: 160976700
• PubChem CID: 3152369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.065844
• LogD (pH = 7.4): -0.51351273
• Log P: 1.6411833
• Molar Refractivity: 66.3283 cm^3
• Polarizability: 25.19504 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false