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

• ChemBase ID: 8877
• Molecular Formular: C8H10F5I
• Molecular Mass: 328.061486
• Monoisotopic Mass: 327.97473942
• SMILES: C1CC[C@H]([C@@H](C1)I)C(C(F)(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-/m1/s1
• InChIKey: DSLYPUILDQBYTC-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38787-67-6
• MDL Number: MFCD01861998
• PubChem SID: 160972184
• PubChem CID: 45074729

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: 60°C/6mm
• Density: 1.766
• Refractive Index: 1.4532

Safety Information

• TSCA Listed: false