1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane

C11H7F13O — CID 125488954

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane
SMILESC#CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1H,3-5H2
InChIKeyUHVIBVXXGUDLQH-UHFFFAOYSA-N
MW402.15 g/mol
LogP4.77
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane (PubChem CID 125488954) has the molecular formula C11H7F13O and a molecular weight of 402.15 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane
PubChem CID125488954
Molecular FormulaC11H7F13O
Molecular Weight402.15 g/mol
Exact Mass402.03
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane
SMILESC#CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1H,3-5H2
InChIKeyUHVIBVXXGUDLQH-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,8-Tetradecafluoro-8-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctoxy)octane
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tricosafluoro-12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecoxy)dodecane
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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-tridecafluoro-8-prop-2-ynoxyoctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane (CID 125488954) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane is C#CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane?
The InChIKey is UHVIBVXXGUDLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O/c1-2-4-25-5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1H,3-5H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane has a molecular weight of 402.15 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-ynoxyoctane is sourced from PubChem (CID 125488954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).