1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane

C8H6F12 — CID 23268646

IUPAC1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane
SMILESFC(F)(F)CC(C(CC(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12/c9-5(10,11)1-3(7(15,16)17)4(8(18,19)20)2-6(12,13)14/h3-4H,1-2H2
InChIKeyXTRGHWKRFFLXCP-UHFFFAOYSA-N
MW330.11 g/mol
LogP5.25
Rot. Bonds3

About 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane

1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane (PubChem CID 23268646) has the molecular formula C8H6F12 and a molecular weight of 330.11 g/mol. Its IUPAC name is 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane
PubChem CID23268646
Molecular FormulaC8H6F12
Molecular Weight330.11 g/mol
Exact Mass330.03
IUPAC Name1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane
SMILESFC(F)(F)CC(C(CC(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12/c9-5(10,11)1-3(7(15,16)17)4(8(18,19)20)2-6(12,13)14/h3-4H,1-2H2
InChIKeyXTRGHWKRFFLXCP-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.11
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane (CID 23268646) is 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane is FC(F)(F)CC(C(CC(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane?
The InChIKey is XTRGHWKRFFLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12/c9-5(10,11)1-3(7(15,16)17)4(8(18,19)20)2-6(12,13)14/h3-4H,1-2H2.
What are the key properties of 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane?
1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane has a molecular weight of 330.11 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,6,6-hexafluoro-3,4-bis(trifluoromethyl)hexane is sourced from PubChem (CID 23268646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).