methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate

C10H5BrF6O2 — CID 18925692

IUPACmethyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2/c1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h2-3H,1H3
InChIKeyIWJAPWUYXMJMDE-UHFFFAOYSA-N
MW351.04 g/mol
LogP4.27
Rot. Bonds1

About methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate

methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate (PubChem CID 18925692) has the molecular formula C10H5BrF6O2 and a molecular weight of 351.04 g/mol. Its IUPAC name is methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
PubChem CID18925692
Molecular FormulaC10H5BrF6O2
Molecular Weight351.04 g/mol
Exact Mass349.94
IUPAC Namemethyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)cc1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2/c1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h2-3H,1H3
InChIKeyIWJAPWUYXMJMDE-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

methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
CID 164568816
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate (CID 18925692) is methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate?
The InChIKey is IWJAPWUYXMJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O2/c1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate?
methyl 4-bromo-2,5-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 4-bromo-2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 18925692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).