1,1,1-trifluoro-6-iodo-2,2-bis(trifluoromethyl)hexane

• ChemBase ID: 15251
• Molecular Formular: C8H8F9I
• Molecular Mass: 402.0392188
• Monoisotopic Mass: 401.95270224
• SMILES: ICCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ICCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H8F9I/c9-6(10,11)5(7(12,13)14,8(15,16)17)3-1-2-4-18/h1-4H2
• InChIKey: ODAVUHMRDFNBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-6-iodo-2,2-bis(trifluoromethyl)hexane
• IUPAC Traditional name: 1,1,1-trifluoro-6-iodo-2,2-bis(trifluoromethyl)hexane
• Synonyms: 2,2-Bis(trifluoromethyl)-6-iodo-1,1,1-trifluorohexane

Database IDs

• MDL Number: MFCD06246014
• PubChem SID: 160978558
• PubChem CID: 2769647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3451715
• LogD (pH = 7.4): 5.3451715
• Log P: 5.3451715
• Molar Refractivity: 54.4413 cm^3
• Polarizability: 20.414194 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%