methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate

C16H9Br2F3O3 — CID 142587698

IUPACmethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H9Br2F3O3/c1-24-15(23)10-2-8(4-12(17)6-10)14(22)9-3-11(16(19,20)21)7-13(18)5-9/h2-7H,1H3
InChIKeyDJGNICGQUHOEAO-UHFFFAOYSA-N
MW466.05 g/mol
LogP5.25
Rot. Bonds3

About methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate

methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate (PubChem CID 142587698) has the molecular formula C16H9Br2F3O3 and a molecular weight of 466.05 g/mol. Its IUPAC name is methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
PubChem CID142587698
Molecular FormulaC16H9Br2F3O3
Molecular Weight466.05 g/mol
Exact Mass463.89
IUPAC Namemethyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H9Br2F3O3/c1-24-15(23)10-2-8(4-12(17)6-10)14(22)9-3-11(16(19,20)21)7-13(18)5-9/h2-7H,1H3
InChIKeyDJGNICGQUHOEAO-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 58188392
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate
CID 174346926

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate?
The IUPAC name of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate (CID 142587698) is methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate.
What is the SMILES notation for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate?
The canonical SMILES for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate is COC(=O)c1cc(Br)cc(C(=O)c2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate?
The InChIKey is DJGNICGQUHOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F3O3/c1-24-15(23)10-2-8(4-12(17)6-10)14(22)9-3-11(16(19,20)21)7-13(18)5-9/h2-7H,1H3.
What are the key properties of methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate?
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate has a molecular weight of 466.05 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate is sourced from PubChem (CID 142587698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).