1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene

C18H3BrF10 — CID 635552

IUPAC1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(-c2cc(Br)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C18H3BrF10/c19-6-2-4(7-9(20)13(24)17(28)14(25)10(7)21)1-5(3-6)8-11(22)15(26)18(29)16(27)12(8)23/h1-3H
InChIKeyUMCRMPYLEJTURI-UHFFFAOYSA-N
MW489.11 g/mol
LogP7.17
Rot. Bonds2

About 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene

1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 635552) has the molecular formula C18H3BrF10 and a molecular weight of 489.11 g/mol. Its IUPAC name is 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID635552
Molecular FormulaC18H3BrF10
Molecular Weight489.11 g/mol
Exact Mass487.93
IUPAC Name1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(-c2cc(Br)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C18H3BrF10/c19-6-2-4(7-9(20)13(24)17(28)14(25)10(7)21)1-5(3-6)8-11(22)15(26)18(29)16(27)12(8)23/h1-3H
InChIKeyUMCRMPYLEJTURI-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.11
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (CID 635552) is 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(-c2cc(Br)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(F)c1F.
What is the InChIKey of 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is UMCRMPYLEJTURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H3BrF10/c19-6-2-4(7-9(20)13(24)17(28)14(25)10(7)21)1-5(3-6)8-11(22)15(26)18(29)16(27)12(8)23/h1-3H.
What are the key properties of 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 489.11 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 635552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).