1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol

• ChemBase ID: 93459
• Molecular Formular: C19H14F6O2
• Molecular Mass: 388.3036792
• Monoisotopic Mass: 388.08979901
• SMILES: FC(F)(F)C(c1ccccc1)(C#CC(c1cc(ccc1)C(F)(F)F)(C)O)O
• Canonical SMILES: FC(C(c1ccccc1)(C#CC(c1cccc(c1)C(F)(F)F)(O)C)O)(F)F
• InChI: InChI=1S/C19H14F6O2/c1-16(26,14-8-5-9-15(12-14)18(20,21)22)10-11-17(27,19(23,24)25)13-6-3-2-4-7-13/h2-9,12,26-27H,1H3
• InChIKey: QXPGFWNTSKMPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol
• IUPAC Traditional name: 1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol
• Synonyms: 2-[3-(Trifluoromethyl)phenyl]-5-phenyl-6,6,6-trifluorohex-3-yne-2,5-diol

Database IDs

• MDL Number: MFCD01320731
• PubChem SID: 162080144
• PubChem CID: 2777666

CALCULATED PROPERTIES

• Acid pKa: 9.011804
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.870802
• LogD (pH = 7.4): 4.860457
• Log P: 4.8709354
• Molar Refractivity: 87.6342 cm^3
• Polarizability: 31.632582 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant