3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid

• ChemBase ID: 100817
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: FC(c1ccc(cc1)C(Cc1cnccn1)OCCC(=O)O)(F)F
• Canonical SMILES: OC(=O)CCOC(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)12-3-1-11(2-4-12)14(24-8-5-15(22)23)9-13-10-20-6-7-21-13/h1-4,6-7,10,14H,5,8-9H2,(H,22,23)
• InChIKey: AFMLTUYQSBFOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid
• IUPAC Traditional name: 3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid
• Synonyms: 3-[2-(Pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid

Database IDs

• MDL Number: MFCD00232862
• PubChem SID: 162086652
• PubChem CID: 2782931

CALCULATED PROPERTIES

• Acid pKa: 3.6051579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21704713
• LogD (pH = 7.4): -1.2326393
• Log P: 2.109247
• Molar Refractivity: 78.529 cm^3
• Polarizability: 29.67711 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C