1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene

C28H16Br2F8O — CID 22603558

IUPAC1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H16Br2F8O/c29-21-9-1-17(2-10-21)25(31,32)27(35,36)19-5-13-23(14-6-19)39-24-15-7-20(8-16-24)28(37,38)26(33,34)18-3-11-22(30)12-4-18/h1-16H
InChIKeyFWAYBHJXKQJRMI-UHFFFAOYSA-N
MW680.23 g/mol
LogP10.77
Rot. Bonds8

About 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene

1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene (PubChem CID 22603558) has the molecular formula C28H16Br2F8O and a molecular weight of 680.23 g/mol. Its IUPAC name is 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
PubChem CID22603558
Molecular FormulaC28H16Br2F8O
Molecular Weight680.23 g/mol
Exact Mass677.94
IUPAC Name1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H16Br2F8O/c29-21-9-1-17(2-10-21)25(31,32)27(35,36)19-5-13-23(14-6-19)39-24-15-7-20(8-16-24)28(37,38)26(33,34)18-3-11-22(30)12-4-18/h1-16H
InChIKeyFWAYBHJXKQJRMI-UHFFFAOYSA-N
XLogP10.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The IUPAC name of 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene (CID 22603558) is 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The canonical SMILES for 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene is FC(F)(c1ccc(Br)cc1)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
The InChIKey is FWAYBHJXKQJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Br2F8O/c29-21-9-1-17(2-10-21)25(31,32)27(35,36)19-5-13-23(14-6-19)39-24-15-7-20(8-16-24)28(37,38)26(33,34)18-3-11-22(30)12-4-18/h1-16H.
What are the key properties of 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene?
1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene has a molecular weight of 680.23 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene is sourced from PubChem (CID 22603558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).