ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate

C11H11BrClFO2 — CID 171012418

IUPACethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(CBr)c1Cl
InChIInChI=1S/C11H11BrClFO2/c1-2-16-10(15)5-7-3-9(14)4-8(6-12)11(7)13/h3-4H,2,5-6H2,1H3
InChIKeyMUQOZHRZGSCDFM-UHFFFAOYSA-N
MW309.56 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate

ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate (PubChem CID 171012418) has the molecular formula C11H11BrClFO2 and a molecular weight of 309.56 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
PubChem CID171012418
Molecular FormulaC11H11BrClFO2
Molecular Weight309.56 g/mol
Exact Mass307.96
IUPAC Nameethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(CBr)c1Cl
InChIInChI=1S/C11H11BrClFO2/c1-2-16-10(15)5-7-3-9(14)4-8(6-12)11(7)13/h3-4H,2,5-6H2,1H3
InChIKeyMUQOZHRZGSCDFM-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-[5-(bromomethyl)-3-chloro-2-methylphenyl]acetate
CID 171012881
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate (CID 171012418) is ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate is CCOC(=O)Cc1cc(F)cc(CBr)c1Cl.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate?
The InChIKey is MUQOZHRZGSCDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFO2/c1-2-16-10(15)5-7-3-9(14)4-8(6-12)11(7)13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate?
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate has a molecular weight of 309.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate is sourced from PubChem (CID 171012418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).