2-(anthracen-9-yl)-1,1,1-trifluorobut-3-yn-2-ol

• ChemBase ID: 98657
• Molecular Formular: C18H11F3O
• Molecular Mass: 300.2745496
• Monoisotopic Mass: 300.07619963
• SMILES: OC(c1c2ccccc2cc2ccccc12)(C#C)C(F)(F)F
• Canonical SMILES: C#CC(C(F)(F)F)(c1c2ccccc2cc2c1cccc2)O
• InChI: InChI=1S/C18H11F3O/c1-2-17(22,18(19,20)21)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h1,3-11,22H
• InChIKey: CNRAVYWIDSZYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(anthracen-9-yl)-1,1,1-trifluorobut-3-yn-2-ol
• IUPAC Traditional name: 2-(anthracen-9-yl)-1,1,1-trifluorobut-3-yn-2-ol
• Synonyms: 2-(9-Anthryl)-1,1,1-trifluorobut-3-yn-2-ol

Database IDs

• MDL Number: MFCD04038216
• PubChem SID: 162085043
• PubChem CID: 2735967

CALCULATED PROPERTIES

• Acid pKa: 9.275174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.351492
• LogD (pH = 7.4): 4.3458195
• Log P: 4.3515644
• Molar Refractivity: 78.3644 cm^3
• Polarizability: 31.269123 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant