3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid

• ChemBase ID: 95555
• Molecular Formular: C14H8F3NO5
• Molecular Mass: 327.2122296
• Monoisotopic Mass: 327.03545702
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)c1ccc(o1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H8F3NO5/c15-14(16,17)8-1-4-10(11(7-8)18(21)22)12-5-2-9(23-12)3-6-13(19)20/h1-7H,(H,19,20)
• InChIKey: ZVGLZKKCCHYWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• IUPAC Traditional name: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• Synonyms: 3-{5-[2-nitro-4-(trifluoromethyl)phenyl]-2-furyl}acrylic acid

Database IDs

• MDL Number: MFCD00208494
• PubChem SID: 162082204
• PubChem CID: 5709138

CALCULATED PROPERTIES

• Acid pKa: 3.2784016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3780601
• LogD (pH = 7.4): 0.15080571
• Log P: 3.581392
• Molar Refractivity: 73.7629 cm^3
• Polarizability: 27.172289 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true