2-[4-(trifluoromethyl)phenoxy]ethanimidamide hydrochloride

• ChemBase ID: 240209
• Molecular Formular: C9H10ClF3N2O
• Molecular Mass: 254.6367096
• Monoisotopic Mass: 254.04337529
• SMILES: C(c1ccc(OCC(=N)N)cc1)(F)(F)F.Cl
• Canonical SMILES: NC(=N)COc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14;/h1-4H,5H2,(H3,13,14);1H
• InChIKey: FRFYKJQOYHKFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenoxy]ethanimidamide hydrochloride
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenoxy]ethanimidamide hydrochloride
• Synonyms: 2-[4-(trifluoromethyl)phenoxy]ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD12547045
• PubChem SID: 164296119
• PubChem CID: 45790872

CALCULATED PROPERTIES

• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97360325
• LogD (pH = 7.4): -0.6031077
• Log P: 1.434292
• Molar Refractivity: 58.9958 cm^3
• Polarizability: 17.78265 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%