2,6-diethyl-4-fluorophenol

• ChemBase ID: 95504
• Molecular Formular: C10H13FO
• Molecular Mass: 168.2080232
• Monoisotopic Mass: 168.09504326
• SMILES: Oc1c(cc(cc1CC)F)CC
• Canonical SMILES: CCc1cc(F)cc(c1O)CC
• InChI: InChI=1S/C10H13FO/c1-3-7-5-9(11)6-8(4-2)10(7)12/h5-6,12H,3-4H2,1-2H3
• InChIKey: HVGBJJQMGLTAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl-4-fluorophenol
• IUPAC Traditional name: 2,6-diethyl-4-fluorophenol
• Synonyms: 2,6-Diethyl-4-fluorophenol

Database IDs

• MDL Number: MFCD00829441
• PubChem SID: 162082153
• PubChem CID: 2779876

CALCULATED PROPERTIES

• Acid pKa: 9.854454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7283435
• LogD (pH = 7.4): 3.726848
• Log P: 3.7283626
• Molar Refractivity: 47.5397 cm^3
• Polarizability: 17.800484 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true