1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene

C24H8F26O — CID 23237886

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H8F26O/c25-13(26,15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)9-1-5-11(6-2-9)51-12-7-3-10(4-8-12)14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H
InChIKeyCLBGZIRSQYPYBK-UHFFFAOYSA-N
MW806.27 g/mol
LogP11.87
Rot. Bonds12

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene

1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene (PubChem CID 23237886) has the molecular formula C24H8F26O and a molecular weight of 806.27 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene
PubChem CID23237886
Molecular FormulaC24H8F26O
Molecular Weight806.27 g/mol
Exact Mass806.02
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H8F26O/c25-13(26,15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)9-1-5-11(6-2-9)51-12-7-3-10(4-8-12)14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H
InChIKeyCLBGZIRSQYPYBK-UHFFFAOYSA-N
XLogP11.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.27
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene (CID 23237886) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene?
The InChIKey is CLBGZIRSQYPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F26O/c25-13(26,15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)9-1-5-11(6-2-9)51-12-7-3-10(4-8-12)14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene?
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene has a molecular weight of 806.27 g/mol, XLogP of 11.87, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene is sourced from PubChem (CID 23237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).