methyl 2-amino-2-[4-(difluoromethoxy)phenyl]acetate

• ChemBase ID: 247036
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: C(=O)(C(c1ccc(OC(F)F)cc1)N)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)OC(F)F)N
• InChI: InChI=1S/C10H11F2NO3/c1-15-9(14)8(13)6-2-4-7(5-3-6)16-10(11)12/h2-5,8,10H,13H2,1H3
• InChIKey: CSVCNZXLGYSWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-[4-(difluoromethoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-amino-2-[4-(difluoromethoxy)phenyl]acetate
• Synonyms: methyl 2-amino-2-[4-(difluoromethoxy)phenyl]acetate

Database IDs

• MDL Number: MFCD12151726
• PubChem SID: 164302946
• PubChem CID: 60796056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51344705
• LogD (pH = 7.4): 1.6301899
• Log P: 1.7039349
• Molar Refractivity: 51.6025 cm^3
• Polarizability: 20.250727 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%