2-(difluoromethyl)-1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentane

• ChemBase ID: 100846
• Molecular Formular: C8HF17
• Molecular Mass: 420.0663944
• Monoisotopic Mass: 419.98067977
• SMILES: C(F)(F)C(C(F)(F)F)(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)F
• InChI: InChI=1S/C8HF17/c9-1(10)2(11,5(14,15)16)4(12,13)3(6(17,18)19,7(20,21)22)8(23,24)25/h1H
• InChIKey: OKPPOETXRULRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentane
• IUPAC Traditional name: 2-(difluoromethyl)-1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentane
• Synonyms: 1H-Perfluoro-2,4,4-trimethylpentane 96%

Database IDs

• CAS Number: 801287-27-4
• MDL Number: MFCD08458167
• PubChem SID: 162087819
• PubChem CID: 44717738

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1937103
• LogD (pH = 7.4): 5.1937103
• Log P: 5.1937103
• Molar Refractivity: 41.7473 cm^3
• Polarizability: 16.100325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant