N-[(3-aminophenyl)methyl]-N-ethyl-2,2,2-trifluoroacetamide

• ChemBase ID: 256746
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: C(=O)(C(F)(F)F)N(Cc1cc(N)ccc1)CC
• Canonical SMILES: CCN(C(=O)C(F)(F)F)Cc1cccc(c1)N
• InChI: InChI=1S/C11H13F3N2O/c1-2-16(10(17)11(12,13)14)7-8-4-3-5-9(15)6-8/h3-6H,2,7,15H2,1H3
• InChIKey: ZIXBGSZHILOFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099464
• PubChem SID: 164312656
• PubChem CID: 39869638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7912298
• LogD (pH = 7.4): 1.8016136
• Log P: 1.8017476
• Molar Refractivity: 59.3311 cm^3
• Polarizability: 21.226147 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%