benzyl 3-(dibenzylamino)-2-fluoropropanoate

• ChemBase ID: 32942
• Molecular Formular: C24H24FNO2
• Molecular Mass: 377.4512632
• Monoisotopic Mass: 377.17910723
• SMILES: C(=O)(C(CN(Cc1ccccc1)Cc1ccccc1)F)OCc1ccccc1
• Canonical SMILES: O=C(C(CN(Cc1ccccc1)Cc1ccccc1)F)OCc1ccccc1
• InChI: InChI=1S/C24H24FNO2/c25-23(24(27)28-19-22-14-8-3-9-15-22)18-26(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23H,16-19H2
• InChIKey: LWZWKAWTHAMCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(dibenzylamino)-2-fluoropropanoate
• IUPAC Traditional name: benzyl 3-(dibenzylamino)-2-fluoropropanoate
• Synonyms: 3-[Bis(phenylmethyl)amino]-2-fluoro-propanoic Acid Phenylmethyl Ester; Benzyl 3-N,N-Dibenzylamino-2-fluoropropanoate; 3-Dibenzylamino-2-fluoropropionic acid, benzyl ester

Database IDs

• CAS Number: 887352-80-9
• MDL Number: MFCD07367686
• PubChem SID: 160996249
• PubChem CID: 12835765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8095732
• LogD (pH = 7.4): 5.2290196
• Log P: 5.400412
• Molar Refractivity: 109.0251 cm^3
• Polarizability: 42.53534 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%