2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 244585
• Molecular Formular: C11H13F3O
• Molecular Mass: 218.2155296
• Monoisotopic Mass: 218.0918497
• SMILES: C(c1cc(C(C(C)C)O)ccc1)(F)(F)F
• Canonical SMILES: CC(C(c1cccc(c1)C(F)(F)F)O)C
• InChI: InChI=1S/C11H13F3O/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-7,10,15H,1-2H3
• InChIKey: DWZJLAYIRRQRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

Database IDs

• MDL Number: MFCD12153486
• PubChem SID: 164300495
• PubChem CID: 60798533

CALCULATED PROPERTIES

• Acid pKa: 14.1667385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3878148
• LogD (pH = 7.4): 3.3878148
• Log P: 3.3878148
• Molar Refractivity: 52.262 cm^3
• Polarizability: 19.389894 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%