methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate

C8H5Br2FO3 — CID 169225514

IUPACmethyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(Br)c1O
InChIInChI=1S/C8H5Br2FO3/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2,12H,1H3
InChIKeyWFLKCRAYJNJGQO-UHFFFAOYSA-N
MW327.93 g/mol
LogP2.84
Rot. Bonds1

About methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate

methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate (PubChem CID 169225514) has the molecular formula C8H5Br2FO3 and a molecular weight of 327.93 g/mol. Its IUPAC name is methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
PubChem CID169225514
Molecular FormulaC8H5Br2FO3
Molecular Weight327.93 g/mol
Exact Mass325.86
IUPAC Namemethyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(Br)c1O
InChIInChI=1S/C8H5Br2FO3/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2,12H,1H3
InChIKeyWFLKCRAYJNJGQO-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
methyl 3-fluoro-2-hydroxy-5-(2-hydroxypropan-2-yl)benzoate
CID 117328495
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate?
The IUPAC name of methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate (CID 169225514) is methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate.
What is the SMILES notation for methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate?
The canonical SMILES for methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate is COC(=O)c1cc(F)c(Br)c(Br)c1O.
What is the InChIKey of methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate?
The InChIKey is WFLKCRAYJNJGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2FO3/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2,12H,1H3.
What are the key properties of methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate?
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate has a molecular weight of 327.93 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 169225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).