ethyl 4-(trifluoromethyl)benzene-1-carboximidate

• ChemBase ID: 276075
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: C(c1ccc(C(=N)OCC)cc1)(F)(F)F
• Canonical SMILES: CCOC(=N)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6,14H,2H2,1H3
• InChIKey: OQWJBTBBKXKOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(trifluoromethyl)benzene-1-carboximidate
• IUPAC Traditional name: ethyl 4-(trifluoromethyl)benzenecarboximidate
• Synonyms: ethyl 4-(trifluoromethyl)benzene-1-carboximidate

Database IDs

• MDL Number: MFCD09751973
• PubChem SID: 164331985
• PubChem CID: 15149971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8818312
• LogD (pH = 7.4): 3.185335
• Log P: 3.190974
• Molar Refractivity: 61.5465 cm^3
• Polarizability: 18.403898 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%