methyl 4-bromo-5-fluoro-2-hydroxybenzoate

C8H6BrFO3 — CID 66887268

IUPACmethyl 4-bromo-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1O
InChIInChI=1S/C8H6BrFO3/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3,11H,1H3
InChIKeyWCXWROSPLXHQFI-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.08
Rot. Bonds1

About methyl 4-bromo-5-fluoro-2-hydroxybenzoate

methyl 4-bromo-5-fluoro-2-hydroxybenzoate (PubChem CID 66887268) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-hydroxybenzoate
PubChem CID66887268
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Namemethyl 4-bromo-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1O
InChIInChI=1S/C8H6BrFO3/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3,11H,1H3
InChIKeyWCXWROSPLXHQFI-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
1-(4-bromo-5-fluoro-2-hydroxyphenyl)ethanone
CID 53402856
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane
CID 175531918

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-hydroxybenzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-hydroxybenzoate (CID 66887268) is methyl 4-bromo-5-fluoro-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-hydroxybenzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-hydroxybenzoate is COC(=O)c1cc(F)c(Br)cc1O.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-hydroxybenzoate?
The InChIKey is WCXWROSPLXHQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3,11H,1H3.
What are the key properties of methyl 4-bromo-5-fluoro-2-hydroxybenzoate?
methyl 4-bromo-5-fluoro-2-hydroxybenzoate has a molecular weight of 249.03 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 66887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).