methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate

• ChemBase ID: 240995
• Molecular Formular: C11H13F2NO3
• Molecular Mass: 245.2226264
• Monoisotopic Mass: 245.08634972
• SMILES: C(C(=O)OC)C(c1ccc(OC(F)F)cc1)N
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)OC(F)F)N
• InChI: InChI=1S/C11H13F2NO3/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3
• InChIKey: PIZODTVQRJPXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
• IUPAC Traditional name: methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
• Synonyms: methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate

Database IDs

• MDL Number: MFCD11200705
• PubChem SID: 164296905
• PubChem CID: 43147864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0594248
• LogD (pH = 7.4): 0.3747298
• Log P: 1.7887584
• Molar Refractivity: 56.2268 cm^3
• Polarizability: 22.06258 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%