ethyl 4-bromo-3-fluoro-5-hydroxybenzoate

C9H8BrFO3 — CID 131124712

IUPACethyl 4-bromo-3-fluoro-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(Br)c(F)c1
InChIInChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,12H,2H2,1H3
InChIKeyDCZBMTLWQLHKJS-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.47
Rot. Bonds2

About ethyl 4-bromo-3-fluoro-5-hydroxybenzoate

ethyl 4-bromo-3-fluoro-5-hydroxybenzoate (PubChem CID 131124712) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is ethyl 4-bromo-3-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-fluoro-5-hydroxybenzoate
PubChem CID131124712
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Nameethyl 4-bromo-3-fluoro-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(Br)c(F)c1
InChIInChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,12H,2H2,1H3
InChIKeyDCZBMTLWQLHKJS-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-fluoro-5-hydroxybenzoate?
The IUPAC name of ethyl 4-bromo-3-fluoro-5-hydroxybenzoate (CID 131124712) is ethyl 4-bromo-3-fluoro-5-hydroxybenzoate.
What is the SMILES notation for ethyl 4-bromo-3-fluoro-5-hydroxybenzoate?
The canonical SMILES for ethyl 4-bromo-3-fluoro-5-hydroxybenzoate is CCOC(=O)c1cc(O)c(Br)c(F)c1.
What is the InChIKey of ethyl 4-bromo-3-fluoro-5-hydroxybenzoate?
The InChIKey is DCZBMTLWQLHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,12H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3-fluoro-5-hydroxybenzoate?
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate has a molecular weight of 263.06 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 131124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).