(1S,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane

• ChemBase ID: 99678
• Molecular Formular: C8H10F5I
• Molecular Mass: 328.061486
• Monoisotopic Mass: 327.97473942
• SMILES: I[C@@H]1[C@H](CCCC1)C(F)(C(F)(F)F)F
• Canonical SMILES: I[C@H]1CCCC[C@@H]1C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H10F5I/c9-7(10,8(11,12)13)5-3-1-2-4-6(5)14/h5-6H,1-4H2/t5-,6-/m0/s1
• InChIKey: DSLYPUILDQBYTC-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
• IUPAC Traditional name: (1S,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
• Synonyms: cis-1-Iodo-2-(pentafluoroethyl)cyclohexane 97%

Database IDs

• MDL Number: MFCD01862037
• PubChem SID: 162085935
• PubChem CID: 2775179

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.568144
• LogD (pH = 7.4): 4.568144
• Log P: 4.568144
• Molar Refractivity: 50.5284 cm^3
• Polarizability: 19.48381 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/6mm
• Density: 1.78
• Refractive Index: 1.4527

Safety Information

• Storage Warning: Irritant