4-(propan-2-yloxy)-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 268308
• Molecular Formular: C11H10F3NO
• Molecular Mass: 229.1984096
• Monoisotopic Mass: 229.07144861
• SMILES: C(c1c(C#N)ccc(c1)OC(C)C)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)OC(C)C
• InChI: InChI=1S/C11H10F3NO/c1-7(2)16-9-4-3-8(6-15)10(5-9)11(12,13)14/h3-5,7H,1-2H3
• InChIKey: ILTGRWJQZVGCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-isopropoxy-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-(propan-2-yloxy)-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD11178463
• PubChem SID: 164324218
• PubChem CID: 43138560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3229022
• LogD (pH = 7.4): 3.3229022
• Log P: 3.3229022
• Molar Refractivity: 53.3839 cm^3
• Polarizability: 19.510166 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%