1,1,1,2,2,5,5,5-octafluoro-4-methylpentane

C6H6F8 — CID 87176653

IUPAC1,1,1,2,2,5,5,5-octafluoro-4-methylpentane
SMILESCC(CC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F8/c1-3(5(9,10)11)2-4(7,8)6(12,13)14/h3H,2H2,1H3
InChIKeyCJUHDXIAZFEVML-UHFFFAOYSA-N
MW230.10 g/mol
LogP3.77
Rot. Bonds2

About 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane

1,1,1,2,2,5,5,5-octafluoro-4-methylpentane (PubChem CID 87176653) has the molecular formula C6H6F8 and a molecular weight of 230.10 g/mol. Its IUPAC name is 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane.

Molecular Properties

Compound Name1,1,1,2,2,5,5,5-octafluoro-4-methylpentane
PubChem CID87176653
Molecular FormulaC6H6F8
Molecular Weight230.10 g/mol
Exact Mass230.03
IUPAC Name1,1,1,2,2,5,5,5-octafluoro-4-methylpentane
SMILESCC(CC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F8/c1-3(5(9,10)11)2-4(7,8)6(12,13)14/h3H,2H2,1H3
InChIKeyCJUHDXIAZFEVML-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1,1,1,2,2-pentafluoro-4-iodopentane
CID 97109313
1,1,1,7,7,7-hexafluoro-2,2,6-trimethyl-4-(trifluoromethyl)heptan-4-ol
CID 58743433
5,5,6,6,6-pentafluorohexan-3-ol
CID 154388893
1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane
CID 87404222
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876
3-bromo-1,1,1-trifluoro-2-methylpropane
CID 71756869
3,3,3-trifluoro-2-methylpropan-1-ol
CID 10148993
1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane
CID 149190513
4,4,4-trifluoro-3-methylbutan-1-amine
CID 10464414
5,5,5-trifluoro-4-methylpentan-2-amine
CID 55254968
(4R)-5,5,5-trifluoro-4-methylpent-1-ene
CID 89023731
1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane
CID 87921894

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane?
The IUPAC name of 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane (CID 87176653) is 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane.
What is the SMILES notation for 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane?
The canonical SMILES for 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane is CC(CC(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane?
The InChIKey is CJUHDXIAZFEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8/c1-3(5(9,10)11)2-4(7,8)6(12,13)14/h3H,2H2,1H3.
What are the key properties of 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane?
1,1,1,2,2,5,5,5-octafluoro-4-methylpentane has a molecular weight of 230.10 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,5,5,5-octafluoro-4-methylpentane is sourced from PubChem (CID 87176653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).