1,1,1-trifluoro-3-iodohexane

• ChemBase ID: 93095
• Molecular Formular: C6H10F3I
• Molecular Mass: 266.0432796
• Monoisotopic Mass: 265.97793298
• SMILES: FC(CC(CCC)I)(F)F
• Canonical SMILES: CCCC(CC(F)(F)F)I
• InChI: InChI=1S/C6H10F3I/c1-2-3-5(10)4-6(7,8)9/h5H,2-4H2,1H3
• InChIKey: QFRQARUUKDNGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodohexane
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodohexane
• Synonyms: 3-Iodo-1,1,1-trifluorohexane

Database IDs

• PubChem SID: 162104884
• PubChem CID: 20029261

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6538036
• LogD (pH = 7.4): 3.6538036
• Log P: 3.6538036
• Molar Refractivity: 43.0394 cm^3
• Polarizability: 16.616749 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant