4-(2-chloroprop-2-en-1-yl)-1-fluoro-2-methylbenzene

• ChemBase ID: 100195
• Molecular Formular: C10H10ClF
• Molecular Mass: 184.6378032
• Monoisotopic Mass: 184.04550622
• SMILES: Fc1c(cc(cc1)CC(=C)Cl)C
• Canonical SMILES: ClC(=C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C10H10ClF/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3-5H,2,6H2,1H3
• InChIKey: VIRVEDWVJSLWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroprop-2-en-1-yl)-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-(2-chloroprop-2-en-1-yl)-1-fluoro-2-methylbenzene
• Synonyms: 2-Chloro-3-(4-fluoro-3-methylphenyl)prop-1-ene; 5-(2-Chloroallyl)-2-fluorotoluene

Database IDs

• MDL Number: MFCD07775025
• PubChem SID: 162086509
• PubChem CID: 24721741

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8087955
• LogD (pH = 7.4): 3.8087955
• Log P: 3.8087955
• Molar Refractivity: 50.4731 cm^3
• Polarizability: 18.85835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true