1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane

C13H20F12 — CID 159118137

IUPAC1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane
SMILESC.CC(CCC(F)(F)F)C(F)(F)F.CCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/2C6H8F6.CH4/c1-4(6(10,11)12)2-3-5(7,8)9;1-2-4(6(10,11)12)3-5(7,8)9;/h2*4H,2-3H2,1H3;1H4
InChIKeyKFIOGTRQMHZYLO-UHFFFAOYSA-N
MW404.28 g/mol
LogP7.69
Rot. Bonds4

About 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane

1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane (PubChem CID 159118137) has the molecular formula C13H20F12 and a molecular weight of 404.28 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane
PubChem CID159118137
Molecular FormulaC13H20F12
Molecular Weight404.28 g/mol
Exact Mass404.14
IUPAC Name1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane
SMILESC.CC(CCC(F)(F)F)C(F)(F)F.CCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/2C6H8F6.CH4/c1-4(6(10,11)12)2-3-5(7,8)9;1-2-4(6(10,11)12)3-5(7,8)9;/h2*4H,2-3H2,1H3;1H4
InChIKeyKFIOGTRQMHZYLO-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane (CID 159118137) is 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane is C.CC(CCC(F)(F)F)C(F)(F)F.CCC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane?
The InChIKey is KFIOGTRQMHZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8F6.CH4/c1-4(6(10,11)12)2-3-5(7,8)9;1-2-4(6(10,11)12)3-5(7,8)9;/h2*4H,2-3H2,1H3;1H4.
What are the key properties of 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane?
1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane has a molecular weight of 404.28 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane is sourced from PubChem (CID 159118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).