1,1,1-trifluoro-4-(1H-indol-3-yl)but-3-en-2-one

• ChemBase ID: 95837
• Molecular Formular: C12H8F3NO
• Molecular Mass: 239.1932296
• Monoisotopic Mass: 239.05579854
• SMILES: [nH]1cc(c2c1cccc2)/C=C/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H8F3NO/c13-12(14,15)11(17)6-5-8-7-16-10-4-2-1-3-9(8)10/h1-7,16H
• InChIKey: NVKOBNNCHGLNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-(1H-indol-3-yl)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-(1H-indol-3-yl)but-3-en-2-one
• Synonyms: 1,1,1-trifluoro-4-(1H-indol-3-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD09998115
• PubChem SID: 162082486
• PubChem CID: 5709225

CALCULATED PROPERTIES

• Acid pKa: 16.171751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6968024
• LogD (pH = 7.4): 3.6968024
• Log P: 3.6968024
• Molar Refractivity: 58.7077 cm^3
• Polarizability: 21.96712 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true