7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

C8H2Br3F13 — CID 23236470

IUPAC7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr
InChIInChI=1S/C8H2Br3F13/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
InChIKeyOKURPQGPBHMFLE-UHFFFAOYSA-N
MW584.79 g/mol
LogP6.61
Rot. Bonds6

About 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 23236470) has the molecular formula C8H2Br3F13 and a molecular weight of 584.79 g/mol. Its IUPAC name is 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID23236470
Molecular FormulaC8H2Br3F13
Molecular Weight584.79 g/mol
Exact Mass581.75
IUPAC Name7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr
InChIInChI=1S/C8H2Br3F13/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
InChIKeyOKURPQGPBHMFLE-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 23236470) is 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr.
What is the InChIKey of 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The InChIKey is OKURPQGPBHMFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br3F13/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2.
What are the key properties of 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 584.79 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8-tribromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is sourced from PubChem (CID 23236470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).