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

C8H3Br2F13 — CID 52991870

IUPAC7,8-dibromo-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)CBr
InChIInChI=1S/C8H3Br2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h2H,1H2
InChIKeyPXYDGESYUICOAX-UHFFFAOYSA-N
MW505.89 g/mol
LogP5.88
Rot. Bonds6

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

7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 52991870) has the molecular formula C8H3Br2F13 and a molecular weight of 505.89 g/mol. Its IUPAC name is 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID52991870
Molecular FormulaC8H3Br2F13
Molecular Weight505.89 g/mol
Exact Mass503.84
IUPAC Name7,8-dibromo-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)CBr
InChIInChI=1S/C8H3Br2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h2H,1H2
InChIKeyPXYDGESYUICOAX-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.89
LogP ≤ 55.88
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 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 52991870) is 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 7,8-dibromo-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)CBr.
What is the InChIKey of 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The InChIKey is PXYDGESYUICOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2F13/c9-1-2(10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h2H,1H2.
What are the key properties of 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 505.89 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dibromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is sourced from PubChem (CID 52991870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).