methyl 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetate

• ChemBase ID: 238224
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: c1(cc(c(c(c1)F)F)F)C(C(=O)OC)NC
• Canonical SMILES: CNC(c1cc(F)c(c(c1)F)F)C(=O)OC
• InChI: InChI=1S/C10H10F3NO2/c1-14-9(10(15)16-2)5-3-6(11)8(13)7(12)4-5/h3-4,9,14H,1-2H3
• InChIKey: KEOQOJFJNWHXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetate
• Synonyms: methyl 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetate

Database IDs

• MDL Number: MFCD17284725
• PubChem SID: 164294134
• PubChem CID: 63077849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6004584
• LogD (pH = 7.4): 1.792444
• Log P: 1.7955341
• Molar Refractivity: 50.5542 cm^3
• Polarizability: 19.268663 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%