methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate

C14H8BrClF2O2 — CID 106763136

IUPACmethyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C14H8BrClF2O2/c1-20-14(19)8-4-7(5-9(17)6-8)10-2-3-11(15)12(16)13(10)18/h2-6H,1H3
InChIKeyVMHCDYBEBYJYJU-UHFFFAOYSA-N
MW361.57 g/mol
LogP4.83
Rot. Bonds2

About methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate

methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate (PubChem CID 106763136) has the molecular formula C14H8BrClF2O2 and a molecular weight of 361.57 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
PubChem CID106763136
Molecular FormulaC14H8BrClF2O2
Molecular Weight361.57 g/mol
Exact Mass359.94
IUPAC Namemethyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C14H8BrClF2O2/c1-20-14(19)8-4-7(5-9(17)6-8)10-2-3-11(15)12(16)13(10)18/h2-6H,1H3
InChIKeyVMHCDYBEBYJYJU-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
6-amino-3-(3-fluoro-5-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 53229574
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate (CID 106763136) is methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2ccc(Br)c(Cl)c2F)c1.
What is the InChIKey of methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate?
The InChIKey is VMHCDYBEBYJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF2O2/c1-20-14(19)8-4-7(5-9(17)6-8)10-2-3-11(15)12(16)13(10)18/h2-6H,1H3.
What are the key properties of methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate?
methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate has a molecular weight of 361.57 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate is sourced from PubChem (CID 106763136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).