1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene

C8H7F5 — CID 22599763

IUPAC1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C(F)(F)C1=CC=CCC1
InChIInChI=1S/C8H7F5/c9-7(10,8(11,12)13)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyXRHMTKXTDMRDHA-UHFFFAOYSA-N
MW198.13 g/mol
LogP3.46
Rot. Bonds1

About 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene

1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene (PubChem CID 22599763) has the molecular formula C8H7F5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene
PubChem CID22599763
Molecular FormulaC8H7F5
Molecular Weight198.13 g/mol
Exact Mass198.05
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C(F)(F)C1=CC=CCC1
InChIInChI=1S/C8H7F5/c9-7(10,8(11,12)13)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyXRHMTKXTDMRDHA-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene (CID 22599763) is 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene is FC(F)(F)C(F)(F)C1=CC=CCC1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene?
The InChIKey is XRHMTKXTDMRDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5/c9-7(10,8(11,12)13)6-4-2-1-3-5-6/h1-2,4H,3,5H2.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene?
1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene has a molecular weight of 198.13 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22599763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).