ethyl 2-bromo-4-fluoro-5-hydroxybenzoate

C9H8BrFO3 — CID 131016117

IUPACethyl 2-bromo-4-fluoro-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(F)cc1Br
InChIInChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-8(12)7(11)4-6(5)10/h3-4,12H,2H2,1H3
InChIKeyNMJDLRKUHYXMRV-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.47
Rot. Bonds2

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

ethyl 2-bromo-4-fluoro-5-hydroxybenzoate (PubChem CID 131016117) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is ethyl 2-bromo-4-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-fluoro-5-hydroxybenzoate
PubChem CID131016117
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Nameethyl 2-bromo-4-fluoro-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(F)cc1Br
InChIInChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-8(12)7(11)4-6(5)10/h3-4,12H,2H2,1H3
InChIKeyNMJDLRKUHYXMRV-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 2,5-dibromo-4-fluorobenzoate
CID 79016537
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2-(2-bromo-4-fluoro-5-hydroxyphenyl)acetate
CID 59377674
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 134684348
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-fluoro-5-hydroxybenzoate?
The IUPAC name of ethyl 2-bromo-4-fluoro-5-hydroxybenzoate (CID 131016117) is ethyl 2-bromo-4-fluoro-5-hydroxybenzoate.
What is the SMILES notation for ethyl 2-bromo-4-fluoro-5-hydroxybenzoate?
The canonical SMILES for ethyl 2-bromo-4-fluoro-5-hydroxybenzoate is CCOC(=O)c1cc(O)c(F)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-fluoro-5-hydroxybenzoate?
The InChIKey is NMJDLRKUHYXMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-2-14-9(13)5-3-8(12)7(11)4-6(5)10/h3-4,12H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-fluoro-5-hydroxybenzoate?
ethyl 2-bromo-4-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 2-bromo-4-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 131016117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).