3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene

C11H5F7 — CID 12756853

IUPAC3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C#Cc1ccccc1
InChIInChI=1S/C11H5F7/c12-9(13,10(14,15)11(16,17)18)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyDGIIVPQTWKIVJI-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.87
Rot. Bonds1

About 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene

3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene (PubChem CID 12756853) has the molecular formula C11H5F7 and a molecular weight of 270.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene
PubChem CID12756853
Molecular FormulaC11H5F7
Molecular Weight270.15 g/mol
Exact Mass270.03
IUPAC Name3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C#Cc1ccccc1
InChIInChI=1S/C11H5F7/c12-9(13,10(14,15)11(16,17)18)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyDGIIVPQTWKIVJI-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene (CID 12756853) is 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene is FC(F)(F)C(F)(F)C(F)(F)C#Cc1ccccc1.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene?
The InChIKey is DGIIVPQTWKIVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F7/c12-9(13,10(14,15)11(16,17)18)7-6-8-4-2-1-3-5-8/h1-5H.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene?
3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene has a molecular weight of 270.15 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropent-1-ynylbenzene is sourced from PubChem (CID 12756853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).