1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne

C11F20 — CID 172561754

IUPAC1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne
SMILESFC(F)(F)C(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31
InChIKeyZRKMZBBAHQQYPZ-UHFFFAOYSA-N
MW512.08 g/mol
LogP6.56
Rot. Bonds5

About 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne

1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne (PubChem CID 172561754) has the molecular formula C11F20 and a molecular weight of 512.08 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne.

Molecular Properties

Compound Name1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne
PubChem CID172561754
Molecular FormulaC11F20
Molecular Weight512.08 g/mol
Exact Mass511.97
IUPAC Name1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne
SMILESFC(F)(F)C(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31
InChIKeyZRKMZBBAHQQYPZ-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne with MolForge

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Related Compounds

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CID 46898415
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CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
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1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
1-chloro-4-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)benzene
CID 162415144
(1,2,2,3,3,4,4,5,5,6,6,6-dodecafluoro-1-silylhexyl)silane
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne?
The IUPAC name of 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne (CID 172561754) is 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne.
What is the SMILES notation for 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne?
The canonical SMILES for 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne is FC(F)(F)C(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne?
The InChIKey is ZRKMZBBAHQQYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31.
What are the key properties of 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne?
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne has a molecular weight of 512.08 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne is sourced from PubChem (CID 172561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).