4-(3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoyl)benzonitrile

• ChemBase ID: 96489
• Molecular Formular: C22H11F6NO2
• Molecular Mass: 435.3186592
• Monoisotopic Mass: 435.06939792
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1)C#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H11F6NO2/c23-21(24,25)16-9-15(10-17(11-16)22(26,27)28)20-8-6-18(31-20)5-7-19(30)14-3-1-13(12-29)2-4-14/h1-11H
• InChIKey: LACWFJCSBMWSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoyl)benzonitrile
• IUPAC Traditional name: 4-(3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoyl)benzonitrile
• Synonyms: 4-(3-{5-[3,5-di(trifluoromethyl)phenyl]-2-furyl}acryloyl)benzonitrile

Database IDs

• MDL Number: MFCD00203883
• PubChem SID: 162083138
• PubChem CID: 5709486

CALCULATED PROPERTIES

• Acid pKa: 14.944931
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1295915
• LogD (pH = 7.4): 6.1295915
• Log P: 6.1295915
• Molar Refractivity: 101.9506 cm^3
• Polarizability: 37.15894 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false