methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate

C10H5BrF6O2 — CID 134645650

IUPACmethyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H5BrF6O2/c1-19-8(18)5-2-4(9(12,13)14)3-6(7(5)11)10(15,16)17/h2-3H,1H3
InChIKeyOTKYNSICXSVCNV-UHFFFAOYSA-N
MW351.04 g/mol
LogP4.27
Rot. Bonds1

About methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate

methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate (PubChem CID 134645650) has the molecular formula C10H5BrF6O2 and a molecular weight of 351.04 g/mol. Its IUPAC name is methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
PubChem CID134645650
Molecular FormulaC10H5BrF6O2
Molecular Weight351.04 g/mol
Exact Mass349.94
IUPAC Namemethyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H5BrF6O2/c1-19-8(18)5-2-4(9(12,13)14)3-6(7(5)11)10(15,16)17/h2-3H,1H3
InChIKeyOTKYNSICXSVCNV-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3,5-bis(trifluoromethyl)benzamide
CID 134640617
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
CID 164568816
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate (CID 134645650) is methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br.
What is the InChIKey of methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate?
The InChIKey is OTKYNSICXSVCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O2/c1-19-8(18)5-2-4(9(12,13)14)3-6(7(5)11)10(15,16)17/h2-3H,1H3.
What are the key properties of methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate?
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate has a molecular weight of 351.04 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134645650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).