ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate

C11H10BrFO3 — CID 171010181

IUPACethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C=O)c(Br)cc1F
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)4-7-3-8(6-14)9(12)5-10(7)13/h3,5-6H,2,4H2,1H3
InChIKeySWRSQVWPUVUNTP-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate

ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate (PubChem CID 171010181) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
PubChem CID171010181
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Nameethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C=O)c(Br)cc1F
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)4-7-3-8(6-14)9(12)5-10(7)13/h3,5-6H,2,4H2,1H3
InChIKeySWRSQVWPUVUNTP-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
ethyl 2-(5-chloro-4-fluoro-2-formylphenyl)acetate
CID 171005424
ethyl 2-(2-bromo-4-chloro-5-formylphenyl)acetate
CID 171006656
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370
ethyl 2-(2-bromo-4-fluoro-5-hydroxyphenyl)acetate
CID 59377674
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
ethyl 2-(5-amino-3-bromo-2-fluorophenyl)acetate
CID 171020094
ethyl 2-(3-bromo-2-formyl-5-methoxyphenyl)acetate
CID 171010052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate (CID 171010181) is ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate is CCOC(=O)Cc1cc(C=O)c(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate?
The InChIKey is SWRSQVWPUVUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-2-16-11(15)4-7-3-8(6-14)9(12)5-10(7)13/h3,5-6H,2,4H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate?
ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate has a molecular weight of 289.10 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate is sourced from PubChem (CID 171010181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).