1-fluoro-4-(5,5,5-trifluoropentyl)benzene

• ChemBase ID: 29808
• Molecular Formular: C11H12F4
• Molecular Mass: 220.2065928
• Monoisotopic Mass: 220.08751326
• SMILES: c1(ccc(cc1)CCCCC(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1)CCCCC(F)(F)F
• InChI: InChI=1S/C11H12F4/c12-10-6-4-9(5-7-10)3-1-2-8-11(13,14)15/h4-7H,1-3,8H2
• InChIKey: ZDNVDNUPMPJJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(5,5,5-trifluoropentyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(5,5,5-trifluoropentyl)benzene
• Synonyms: 1-Fluoro-4-(5,5,5-trifluoropentyl)benzene

Database IDs

• MDL Number: MFCD11100543
• PubChem SID: 160993115
• PubChem CID: 45790482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5978055
• LogD (pH = 7.4): 4.5978055
• Log P: 4.5978055
• Molar Refractivity: 50.5029 cm^3
• Polarizability: 18.471268 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%