1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole

• ChemBase ID: 326240
• Molecular Formular: C13H13F3N2
• Molecular Mass: 254.2509296
• Monoisotopic Mass: 254.10308309
• SMILES: C(c1ccc(cc1)CCCn1cncc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CCCn1cncc1)(F)F
• InChI: InChI=1S/C13H13F3N2/c14-13(15,16)12-5-3-11(4-6-12)2-1-8-18-9-7-17-10-18/h3-7,9-10H,1-2,8H2
• InChIKey: IZRBFEUSKHXJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole
• IUPAC Traditional name: 1-{3-[4-(trifluoromethyl)phenyl]propyl}imidazole
• Synonyms: 1-{3-[4-(trifluoromethyl)phenyl]propyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.881137
• LogD (pH = 7.4): 3.3453026
• Log P: 3.4140034
• Molar Refractivity: 63.8518 cm^3
• Polarizability: 23.152584 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.99
• LOG S: -3.61
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5