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

• ChemBase ID: 13392
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: C(CNCc1c(cccc1)F)Cn1cncc1
• Canonical SMILES: Fc1ccccc1CNCCCn1cncc1
• InChI: InChI=1S/C13H16FN3/c14-13-5-2-1-4-12(13)10-15-6-3-8-17-9-7-16-11-17/h1-2,4-5,7,9,11,15H,3,6,8,10H2
• InChIKey: HKHHKORRQXFOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: (2-Fluoro-benzyl)-(3-imidazol-1-yl-propyl)-amine

Database IDs

• MDL Number: MFCD04035527
• PubChem SID: 160976699
• PubChem CID: 3152368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9579695
• LogD (pH = 7.4): -0.07035502
• Log P: 1.6411833
• Molar Refractivity: 66.3283 cm^3
• Polarizability: 25.194908 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