ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate

C12H14BrFO3 — CID 171017711

IUPACethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(OC)c1CBr
InChIInChI=1S/C12H14BrFO3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3
InChIKeyMDDWQPLPMDGITK-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate

ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate (PubChem CID 171017711) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
PubChem CID171017711
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Nameethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(OC)c1CBr
InChIInChI=1S/C12H14BrFO3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3
InChIKeyMDDWQPLPMDGITK-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.83
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

methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
2-(bromomethyl)-1,5-difluoro-3-methoxybenzene
CID 130786949
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate (CID 171017711) is ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate is CCOC(=O)Cc1cc(F)cc(OC)c1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The InChIKey is MDDWQPLPMDGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-3-17-12(15)5-8-4-9(14)6-11(16-2)10(8)7-13/h4,6H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate has a molecular weight of 305.14 g/mol, XLogP of 2.83, 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-fluoro-3-methoxyphenyl]acetate is sourced from PubChem (CID 171017711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).