N-[(3-aminophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide

• ChemBase ID: 256617
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: C(=O)(C(F)(F)F)N(Cc1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)CN(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C10H11F3N2O/c1-15(9(16)10(11,12)13)6-7-3-2-4-8(14)5-7/h2-5H,6,14H2,1H3
• InChIKey: MGNHZKCQNNTUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-aminophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
• IUPAC Traditional name: N-[(3-aminophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
• Synonyms: N-(3-aminobenzyl)-2,2,2-trifluoro-N-methylacetamide

Database IDs

• MDL Number: MFCD10686938
• PubChem SID: 164312527
• PubChem CID: 15888277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4352384
• LogD (pH = 7.4): 1.4448161
• Log P: 1.4449396
• Molar Refractivity: 54.5825 cm^3
• Polarizability: 19.424929 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%