1-[2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 234651
• Molecular Formular: C12H18F3NO
• Molecular Mass: 249.2726296
• Monoisotopic Mass: 249.13404886
• SMILES: c1(c(n(c(c1)C)CC(C)C)C)C(C(F)(F)F)O
• Canonical SMILES: CC(Cn1c(C)cc(c1C)C(C(F)(F)F)O)C
• InChI: InChI=1S/C12H18F3NO/c1-7(2)6-16-8(3)5-10(9(16)4)11(17)12(13,14)15/h5,7,11,17H,6H2,1-4H3
• InChIKey: HYQWGLQBNJABFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
• Synonyms: 2,2,2-trifluoro-1-(1-isobutyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanol

Database IDs

• MDL Number: MFCD06340124
• PubChem SID: 164290561
• PubChem CID: 3500471

CALCULATED PROPERTIES

• Acid pKa: 10.813584
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1677432
• LogD (pH = 7.4): 3.167578
• Log P: 3.1677454
• Molar Refractivity: 61.6933 cm^3
• Polarizability: 22.43496 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%