1-(heptafluoropropan-2-yl)-2-iodocyclohexane

• ChemBase ID: 6444
• Molecular Formular: C9H10F7I
• Molecular Mass: 378.0689924
• Monoisotopic Mass: 377.97154586
• SMILES: C1CCC(C(C1)I)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: IC1CCCCC1C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9H10F7I/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6(5)17/h5-6H,1-4H2
• InChIKey: MPDWEHWICQEPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(heptafluoropropan-2-yl)-2-iodocyclohexane
• IUPAC Traditional name: 1-(heptafluoropropan-2-yl)-2-iodocyclohexane
• Synonyms: 1-(Heptafluoroisopropyl)-2-iodocyclohexane; 1-Iodo-2-(heptafluoroisopropyl)cyclohexane

Database IDs

• CAS Number: 4316-00-1
• MDL Number: MFCD01862056
• PubChem SID: 160969751
• PubChem CID: 2774923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9019513
• LogD (pH = 7.4): 4.9019513
• Log P: 4.9019513
• Molar Refractivity: 55.6773 cm^3
• Polarizability: 21.301275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-80°C/8mm
• Density: 1.78
• Refractive Index: 1.432

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false