1-(1,1-difluoroethyl)-4-ethylbenzene

• ChemBase ID: 97920
• Molecular Formular: C10H12F2
• Molecular Mass: 170.1990864
• Monoisotopic Mass: 170.09070682
• SMILES: FC(c1ccc(cc1)CC)(C)F
• Canonical SMILES: CCc1ccc(cc1)C(F)(F)C
• InChI: InChI=1S/C10H12F2/c1-3-8-4-6-9(7-5-8)10(2,11)12/h4-7H,3H2,1-2H3
• InChIKey: KDTZPDYGNIXVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-4-ethylbenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-4-ethylbenzene
• Synonyms: 1-(1,1-Difluoroethyl)-4-ethylbenzene

Database IDs

• PubChem SID: 162105075
• PubChem CID: 18739961

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5683866
• LogD (pH = 7.4): 3.5683866
• Log P: 3.5683866
• Molar Refractivity: 45.806 cm^3
• Polarizability: 17.002811 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant