1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene

C16H8Br2F8O2 — CID 22467799

IUPAC1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene
SMILESFC(F)(Br)C(F)(F)Oc1ccc(-c2ccc(OC(F)(F)C(F)(F)Br)cc2)cc1
InChIInChI=1S/C16H8Br2F8O2/c17-13(19,20)15(23,24)27-11-5-1-9(2-6-11)10-3-7-12(8-4-10)28-16(25,26)14(18,21)22/h1-8H
InChIKeyVYJVUJGDOORPCC-UHFFFAOYSA-N
MW544.03 g/mol
LogP7.27
Rot. Bonds7

About 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene

1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene (PubChem CID 22467799) has the molecular formula C16H8Br2F8O2 and a molecular weight of 544.03 g/mol. Its IUPAC name is 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene
PubChem CID22467799
Molecular FormulaC16H8Br2F8O2
Molecular Weight544.03 g/mol
Exact Mass541.88
IUPAC Name1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene
SMILESFC(F)(Br)C(F)(F)Oc1ccc(-c2ccc(OC(F)(F)C(F)(F)Br)cc2)cc1
InChIInChI=1S/C16H8Br2F8O2/c17-13(19,20)15(23,24)27-11-5-1-9(2-6-11)10-3-7-12(8-4-10)28-16(25,26)14(18,21)22/h1-8H
InChIKeyVYJVUJGDOORPCC-UHFFFAOYSA-N
XLogP7.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene?
The IUPAC name of 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene (CID 22467799) is 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene.
What is the SMILES notation for 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene?
The canonical SMILES for 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene is FC(F)(Br)C(F)(F)Oc1ccc(-c2ccc(OC(F)(F)C(F)(F)Br)cc2)cc1.
What is the InChIKey of 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene?
The InChIKey is VYJVUJGDOORPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F8O2/c17-13(19,20)15(23,24)27-11-5-1-9(2-6-11)10-3-7-12(8-4-10)28-16(25,26)14(18,21)22/h1-8H.
What are the key properties of 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene?
1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene has a molecular weight of 544.03 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene is sourced from PubChem (CID 22467799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).