5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone

C22H6BrCl8F7O2 — CID 160613333

IUPAC5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
SMILESClc1cc(Br)cc(Cl)c1Cl.O=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2Cl3F3O.C8H2Cl2F4O.C6H2BrCl3/c2*9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14;7-3-1-4(8)6(10)5(9)2-3/h2*1-2H;1-2H
InChIKeyRFTLMRSHPXTJIY-UHFFFAOYSA-N
MW798.80 g/mol
LogP12.68
Rot. Bonds2

About 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone

5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone (PubChem CID 160613333) has the molecular formula C22H6BrCl8F7O2 and a molecular weight of 798.80 g/mol. Its IUPAC name is 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone.

Molecular Properties

Compound Name5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
PubChem CID160613333
Molecular FormulaC22H6BrCl8F7O2
Molecular Weight798.80 g/mol
Exact Mass793.69
IUPAC Name5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
SMILESClc1cc(Br)cc(Cl)c1Cl.O=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2Cl3F3O.C8H2Cl2F4O.C6H2BrCl3/c2*9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14;7-3-1-4(8)6(10)5(9)2-3/h2*1-2H;1-2H
InChIKeyRFTLMRSHPXTJIY-UHFFFAOYSA-N
XLogP12.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.80
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone with MolForge

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Related Compounds

1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
2-(5-bromo-3-chloro-2-fluorophenyl)acetic acid
CID 83402830
3-bromo-5-chloro-4-fluorobenzamide
CID 131622385
5-bromo-1-chloro-2-fluoro-3-(trifluoromethyl)benzene
CID 45358382
1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314125
1-(4-chloro-3-ethyl-5-fluorophenyl)-2,2,2-trifluoroethanone
CID 162566473
1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 175185257
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
1-[4-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-3-chloro-5-fluorophenyl]-2,2,2-trifluoroethanone
CID 20551812
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 156704831
2-amino-1-(3-bromo-5-chloro-4-fluorophenyl)ethanone
CID 117420397

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone?
The IUPAC name of 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone (CID 160613333) is 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone.
What is the SMILES notation for 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone?
The canonical SMILES for 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone is Clc1cc(Br)cc(Cl)c1Cl.O=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone?
The InChIKey is RFTLMRSHPXTJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl3F3O.C8H2Cl2F4O.C6H2BrCl3/c2*9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14;7-3-1-4(8)6(10)5(9)2-3/h2*1-2H;1-2H.
What are the key properties of 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone?
5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone has a molecular weight of 798.80 g/mol, XLogP of 12.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3-trichlorobenzene;1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone is sourced from PubChem (CID 160613333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).