methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate

C9H5BrF4O2 — CID 67352846

IUPACmethyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-3-5(10)7(11)6(4)9(12,13)14/h2-3H,1H3
InChIKeySGZRIDYLLBYXGS-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.39
Rot. Bonds1

About methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate

methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 67352846) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
PubChem CID67352846
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Namemethyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-3-5(10)7(11)6(4)9(12,13)14/h2-3H,1H3
InChIKeySGZRIDYLLBYXGS-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

Analyze methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171001615
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
CID 170981067
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate (CID 67352846) is methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(Br)c(F)c1C(F)(F)F.
What is the InChIKey of methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is SGZRIDYLLBYXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c1-16-8(15)4-2-3-5(10)7(11)6(4)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate?
methyl 4-bromo-3-fluoro-2-(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 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 67352846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).