methyl 3-bromo-5-(4-fluorophenyl)benzoate

C14H10BrFO2 — CID 69068418

IUPACmethyl 3-bromo-5-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C14H10BrFO2/c1-18-14(17)11-6-10(7-12(15)8-11)9-2-4-13(16)5-3-9/h2-8H,1H3
InChIKeyNRYAHLBKEFIJLZ-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.04
Rot. Bonds2

About methyl 3-bromo-5-(4-fluorophenyl)benzoate

methyl 3-bromo-5-(4-fluorophenyl)benzoate (PubChem CID 69068418) has the molecular formula C14H10BrFO2 and a molecular weight of 309.13 g/mol. Its IUPAC name is methyl 3-bromo-5-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(4-fluorophenyl)benzoate
PubChem CID69068418
Molecular FormulaC14H10BrFO2
Molecular Weight309.13 g/mol
Exact Mass307.98
IUPAC Namemethyl 3-bromo-5-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C14H10BrFO2/c1-18-14(17)11-6-10(7-12(15)8-11)9-2-4-13(16)5-3-9/h2-8H,1H3
InChIKeyNRYAHLBKEFIJLZ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 3-bromo-5-(2-hydroxyphenyl)benzoate
CID 175028755
CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3-bromo-5-(3-bromo-5-fluorophenyl)sulfonylbenzoate
CID 142587807
methyl 3,5-difluorobenzoate
CID 2775360
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(4-fluorophenyl)benzoate (CID 69068418) is methyl 3-bromo-5-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(4-fluorophenyl)benzoate is COC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-bromo-5-(4-fluorophenyl)benzoate?
The InChIKey is NRYAHLBKEFIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2/c1-18-14(17)11-6-10(7-12(15)8-11)9-2-4-13(16)5-3-9/h2-8H,1H3.
What are the key properties of methyl 3-bromo-5-(4-fluorophenyl)benzoate?
methyl 3-bromo-5-(4-fluorophenyl)benzoate has a molecular weight of 309.13 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(4-fluorophenyl)benzoate is sourced from PubChem (CID 69068418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).