1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane

C8H4F14 — CID 15717412

IUPAC1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane
SMILESFCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F14/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2
InChIKeyYNZKTDDDSLBHKF-UHFFFAOYSA-N
MW366.09 g/mol
LogP5.29
Rot. Bonds4

About 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane

1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane (PubChem CID 15717412) has the molecular formula C8H4F14 and a molecular weight of 366.09 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane
PubChem CID15717412
Molecular FormulaC8H4F14
Molecular Weight366.09 g/mol
Exact Mass366.01
IUPAC Name1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane
SMILESFCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F14/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2
InChIKeyYNZKTDDDSLBHKF-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.09
LogP ≤ 55.29
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 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane (CID 15717412) is 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane is FCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane?
The InChIKey is YNZKTDDDSLBHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F14/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H2.
What are the key properties of 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane?
1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane has a molecular weight of 366.09 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,6-octafluoro-4,4-bis(trifluoromethyl)hexane is sourced from PubChem (CID 15717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).