1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene

C10H7F9 — CID 173494558

IUPAC1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene
SMILESFC(F)(F)C(F)(F)C(F)(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C10H7F9/c11-7(9(14,15)16,6-4-2-1-3-5-6)8(12,13)10(17,18)19/h1-2,4H,3,5H2
InChIKeyPRHBJIRYWQVGOG-UHFFFAOYSA-N
MW298.15 g/mol
LogP4.73
Rot. Bonds2

About 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene

1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene (PubChem CID 173494558) has the molecular formula C10H7F9 and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene
PubChem CID173494558
Molecular FormulaC10H7F9
Molecular Weight298.15 g/mol
Exact Mass298.04
IUPAC Name1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene
SMILESFC(F)(F)C(F)(F)C(F)(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C10H7F9/c11-7(9(14,15)16,6-4-2-1-3-5-6)8(12,13)10(17,18)19/h1-2,4H,3,5H2
InChIKeyPRHBJIRYWQVGOG-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 54.73
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-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene (CID 173494558) is 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene is FC(F)(F)C(F)(F)C(F)(C1=CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is PRHBJIRYWQVGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F9/c11-7(9(14,15)16,6-4-2-1-3-5-6)8(12,13)10(17,18)19/h1-2,4H,3,5H2.
What are the key properties of 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene?
1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 298.15 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 173494558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).