5-chloro-2-(dimethylamino)-1-(4-fluorophenyl)-1H-imidazole-4-carbaldehyde

• ChemBase ID: 252952
• Molecular Formular: C12H11ClFN3O
• Molecular Mass: 267.6866432
• Monoisotopic Mass: 267.05746789
• SMILES: c1(n(c(c(n1)C=O)Cl)c1ccc(cc1)F)N(C)C
• Canonical SMILES: O=Cc1nc(n(c1Cl)c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C12H11ClFN3O/c1-16(2)12-15-10(7-18)11(13)17(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
• InChIKey: SUDOWNYFSZTDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(dimethylamino)-1-(4-fluorophenyl)-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-(dimethylamino)-1-(4-fluorophenyl)imidazole-4-carbaldehyde
• Synonyms: 5-chloro-2-(dimethylamino)-1-(4-fluorophenyl)-1H-imidazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06345737
• PubChem SID: 164308862
• PubChem CID: 2121558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1347046
• LogD (pH = 7.4): 3.140328
• Log P: 3.1404
• Molar Refractivity: 79.1294 cm^3
• Polarizability: 25.758148 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%