methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate

C9H5BrF4O2 — CID 131310738

IUPACmethyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-7(11)5(3-6(4)10)9(12,13)14/h2-3H,1H3
InChIKeyDFHCBALXALVTHK-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.39
Rot. Bonds1

About methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate

methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 131310738) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
PubChem CID131310738
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Namemethyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-7(11)5(3-6(4)10)9(12,13)14/h2-3H,1H3
InChIKeyDFHCBALXALVTHK-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
CID 162369591
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate
CID 163371979
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate (CID 131310738) is methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate is COC(=O)c1cc(F)c(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is DFHCBALXALVTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-7(11)5(3-6(4)10)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate?
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 301.03 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 131310738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).