1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane

• ChemBase ID: 94661
• Molecular Formular: C6F13I
• Molecular Mass: 445.9479116
• Monoisotopic Mass: 445.88371486
• SMILES: FC(C(F)(F)C(C(C(F)(F)F)(I)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)I)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F13I/c7-2(8,3(9,10)6(17,18)19)1(20,4(11,12)13)5(14,15)16
• InChIKey: PCOHEQOCJXXENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane
• IUPAC Traditional name: 1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane
• Synonyms: Decafluoro-2-(trifluoromethyl)-2-iodopentane 97%

Database IDs

• CAS Number: 102780-88-1
• MDL Number: MFCD00082619
• PubChem SID: 162081315
• PubChem CID: 2736750

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.494342
• LogD (pH = 7.4): 5.494342
• Log P: 5.494342
• Molar Refractivity: 44.889 cm^3
• Polarizability: 17.771477 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 115°C

Safety Information

• Storage Warning: Irritant