(1R,2S)-1-(heptafluoropropyl)-2-iodocyclohexane

• ChemBase ID: 97858
• Molecular Formular: C9H10F7I
• Molecular Mass: 378.0689924
• Monoisotopic Mass: 377.97154586
• SMILES: I[C@@H]1[C@@H](C(C(C(F)(F)F)(F)F)(F)F)CCCC1
• Canonical SMILES: I[C@H]1CCCC[C@@H]1C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H10F7I/c10-7(11,8(12,13)9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2/t5-,6-/m0/s1
• InChIKey: OPDPCHBOZHWKOZ-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-(heptafluoropropyl)-2-iodocyclohexane
• IUPAC Traditional name: (1R,2S)-1-(heptafluoropropyl)-2-iodocyclohexane
• Synonyms: trans-1-(Heptafluoropropyl)-2-iodocyclohexane

Database IDs

• MDL Number: MFCD01862015
• PubChem SID: 162084385
• PubChem CID: 2774941

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2687864
• LogD (pH = 7.4): 5.2687864
• Log P: 5.2687864
• Molar Refractivity: 55.1964 cm^3
• Polarizability: 21.298067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 48°C/1.3mm
• Density: 1.792
• Refractive Index: 1.4392

Safety Information

• Storage Warning: Irritant