2-{[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid

• ChemBase ID: 40048
• Molecular Formular: C10H9F3N2O2
• Molecular Mass: 246.1858696
• Monoisotopic Mass: 246.0616122
• SMILES: C(=N)(c1cc(ccc1)C(F)(F)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9(14)15-5-8(16)17/h1-4H,5H2,(H2,14,15)(H,16,17)
• InChIKey: MWDXMCNARGSWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]methanimidamido}acetic acid
• Synonyms: 2-({imino[3-(trifluoromethyl)phenyl]methyl}amino)acetic acid; 2-({Imino[3-(trifluoromethyl)phenyl]methyl}amino)-acetic acid; N-(2-Carboxymethyl)-3-(trifluoromethyl)benzamidine 97%

Database IDs

• MDL Number: MFCD01935986
• PubChem SID: 162044811
• PubChem CID: 2775141

CALCULATED PROPERTIES

• Acid pKa: 2.4262738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11807767
• LogD (pH = 7.4): -0.11848638
• Log P: -0.11788928
• Molar Refractivity: 64.5634 cm^3
• Polarizability: 19.556242 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 208 °C; 204-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%