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

C18H2BrClF10 — CID 139110938

IUPAC1-[5-bromo-2-chloro-3-(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)c2Cl)c(F)c1F
InChIInChI=1S/C18H2BrClF10/c19-3-1-4(6-9(21)13(25)17(29)14(26)10(6)22)8(20)5(2-3)7-11(23)15(27)18(30)16(28)12(7)24/h1-2H
InChIKeyKUHUFRRMUWQFTL-UHFFFAOYSA-N
MW523.55 g/mol
LogP7.83
Rot. Bonds2

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

1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 139110938) has the molecular formula C18H2BrClF10 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID139110938
Molecular FormulaC18H2BrClF10
Molecular Weight523.55 g/mol
Exact Mass521.89
IUPAC Name1-[5-bromo-2-chloro-3-(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)c2Cl)c(F)c1F
InChIInChI=1S/C18H2BrClF10/c19-3-1-4(6-9(21)13(25)17(29)14(26)10(6)22)8(20)5(2-3)7-11(23)15(27)18(30)16(28)12(7)24/h1-2H
InChIKeyKUHUFRRMUWQFTL-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 57.83
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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Related Compounds

1,1':3',1''-Terphenyl, 5'-bromo-2,2'',3,3'',4,4'',5,5'',6,6''-decafluoro-
CID 635552
4-Chloro-3,5-DI(trifluoromethyl)-1-bromobenzene
CID 18349898
4-Bromo-1-chloro-2-[(4-fluorophenyl)methyl]benzene
CID 86291959
4-(3-Bromophenyl)-1-chloro-2-(trifluoromethyl)benzene
CID 90985566
1-(3-Bromophenyl)-4-(2-chlorophenyl)-2-fluorobenzene
CID 91326561
2-Bromo-4-(2-chlorophenyl)-1-fluorobenzene
CID 115052282
2-(3-Bromophenyl)-1-chloro-3-fluorobenzene
CID 116472931
5-Bromo-2-chloro-4'-fluoro-1,1'-biphenyl
CID 118058206
2-(4-Bromo-2-fluorophenyl)-1-chloro-4-(4-chlorophenyl)-3-fluorobenzene
CID 123364777
1-(3-Bromo-5-fluorophenyl)-4-[4-[4-(2-chloro-6-fluorophenyl)-2-fluorophenyl]phenyl]-2,5-difluorobenzene
CID 124019866
3-Bromo-2'-chloro-2-fluoro-1,1'-biphenyl
CID 126655641
1-Bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene
CID 134498417

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene (CID 139110938) is 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[5-bromo-2-chloro-3-(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)c2Cl)c(F)c1F.
What is the InChIKey of 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is KUHUFRRMUWQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2BrClF10/c19-3-1-4(6-9(21)13(25)17(29)14(26)10(6)22)8(20)5(2-3)7-11(23)15(27)18(30)16(28)12(7)24/h1-2H.
What are the key properties of 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 523.55 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-chloro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 139110938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).