1-(4-fluorophenyl)-3-methylbutan-2-ol

• ChemBase ID: 283975
• Molecular Formular: C11H15FO
• Molecular Mass: 182.2346032
• Monoisotopic Mass: 182.11069332
• SMILES: C(Cc1ccc(F)cc1)(C(C)C)O
• Canonical SMILES: OC(C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C11H15FO/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8,11,13H,7H2,1-2H3
• InChIKey: NNBGDPFCOXYGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methylbutan-2-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-methylbutan-2-ol
• Synonyms: 1-(4-fluorophenyl)-3-methylbutan-2-ol

Database IDs

• MDL Number: MFCD11934963
• PubChem SID: 180669506
• PubChem CID: 54595821

CALCULATED PROPERTIES

• Acid pKa: 14.860365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9413295
• LogD (pH = 7.4): 2.9413295
• Log P: 2.9413295
• Molar Refractivity: 51.2597 cm^3
• Polarizability: 19.726465 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%