1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane

C12F26O — CID 87058853

IUPAC1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F26O/c13-1(14,5(21,22)9(27,28)29)3(17,18)7(25,11(33,34)35)39-8(26,12(36,37)38)4(19,20)2(15,16)6(23,24)10(30,31)32
InChIKeyKSOCRXJMFBYSFA-UHFFFAOYSA-N
MW654.08 g/mol
LogP8.40
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane

1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane (PubChem CID 87058853) has the molecular formula C12F26O and a molecular weight of 654.08 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane
PubChem CID87058853
Molecular FormulaC12F26O
Molecular Weight654.08 g/mol
Exact Mass653.95
IUPAC Name1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F26O/c13-1(14,5(21,22)9(27,28)29)3(17,18)7(25,11(33,34)35)39-8(26,12(36,37)38)4(19,20)2(15,16)6(23,24)10(30,31)32
InChIKeyKSOCRXJMFBYSFA-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.08
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane (CID 87058853) is 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane?
The InChIKey is KSOCRXJMFBYSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F26O/c13-1(14,5(21,22)9(27,28)29)3(17,18)7(25,11(33,34)35)39-8(26,12(36,37)38)4(19,20)2(15,16)6(23,24)10(30,31)32.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane?
1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane has a molecular weight of 654.08 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,6,6,6-tridecafluoro-5-(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yloxy)hexane is sourced from PubChem (CID 87058853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).