1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane

C9H12F8 — CID 23049362

IUPAC1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane
SMILESCC(C)(C)C(C)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F8/c1-5(2,3)6(4,10)7(11,12)8(13,14)9(15,16)17/h1-4H3
InChIKeyHHCBKUJECMDPMF-UHFFFAOYSA-N
MW272.18 g/mol
LogP4.59
Rot. Bonds2

About 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane

1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane (PubChem CID 23049362) has the molecular formula C9H12F8 and a molecular weight of 272.18 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane
PubChem CID23049362
Molecular FormulaC9H12F8
Molecular Weight272.18 g/mol
Exact Mass272.08
IUPAC Name1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane
SMILESCC(C)(C)C(C)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F8/c1-5(2,3)6(4,10)7(11,12)8(13,14)9(15,16)17/h1-4H3
InChIKeyHHCBKUJECMDPMF-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane?
The IUPAC name of 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane (CID 23049362) is 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane?
The canonical SMILES for 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane is CC(C)(C)C(C)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane?
The InChIKey is HHCBKUJECMDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F8/c1-5(2,3)6(4,10)7(11,12)8(13,14)9(15,16)17/h1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane?
1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane has a molecular weight of 272.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4-octafluoro-4,5,5-trimethylhexane is sourced from PubChem (CID 23049362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).