ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate

C11H12BrFO3 — CID 21035356

IUPACethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1CBr
InChIInChI=1S/C11H12BrFO3/c1-2-15-11(14)7-16-10-5-9(13)4-3-8(10)6-12/h3-5H,2,6-7H2,1H3
InChIKeyCHYRIMYLSLZEHB-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate

ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate (PubChem CID 21035356) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
PubChem CID21035356
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1CBr
InChIInChI=1S/C11H12BrFO3/c1-2-15-11(14)7-16-10-5-9(13)4-3-8(10)6-12/h3-5H,2,6-7H2,1H3
InChIKeyCHYRIMYLSLZEHB-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 3-(2,5-difluorophenoxy)propanoate
CID 63268646
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate (CID 21035356) is ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate is CCOC(=O)COc1cc(F)ccc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate?
The InChIKey is CHYRIMYLSLZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-2-15-11(14)7-16-10-5-9(13)4-3-8(10)6-12/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate?
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate has a molecular weight of 291.12 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 21035356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).