1-(1,1-difluoropropyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 32141
• Molecular Formular: C10H9F5
• Molecular Mass: 224.170476
• Monoisotopic Mass: 224.06244139
• SMILES: c1cc(ccc1C(F)(F)F)C(CC)(F)F
• Canonical SMILES: CCC(c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C10H9F5/c1-2-9(11,12)7-3-5-8(6-4-7)10(13,14)15/h3-6H,2H2,1H3
• InChIKey: XIKSDVGFTYYPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoropropyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(1,1-difluoropropyl)-4-(trifluoromethyl)benzene
• Synonyms: 1-(1,1-Difluoropropyl)-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11845843
• PubChem SID: 160995448
• PubChem CID: 45790681

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1251183
• LogD (pH = 7.4): 4.1251183
• Log P: 4.1251183
• Molar Refractivity: 46.6063 cm^3
• Polarizability: 16.67802 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%