1-(2-fluoro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 837761
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C14H18FNO2/c1-10-3-4-12(13(15)7-10)14(17)16-6-5-11(8-16)9-18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
• InChIKey: IOMJDJIEXCGWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-(2-fluoro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine
• Synonyms: 1-(2-fluoro-4-methylbenzoyl)-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9461365
• LogD (pH = 7.4): 1.9461365
• Log P: 1.9461365
• Molar Refractivity: 68.7811 cm^3
• Polarizability: 25.62554 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.07
• LOG S: -3.02
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2