ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate

C12H14ClFO3 — CID 171019465

IUPACethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(F)cc1CCl
InChIInChI=1S/C12H14ClFO3/c1-3-17-12(15)6-8-5-11(16-2)10(14)4-9(8)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyBFBWIZISGNOGSY-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate

ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate (PubChem CID 171019465) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
PubChem CID171019465
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Nameethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(F)cc1CCl
InChIInChI=1S/C12H14ClFO3/c1-3-17-12(15)6-8-5-11(16-2)10(14)4-9(8)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyBFBWIZISGNOGSY-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.68
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-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133099778
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate (CID 171019465) is ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate is CCOC(=O)Cc1cc(OC)c(F)cc1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate?
The InChIKey is BFBWIZISGNOGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-3-17-12(15)6-8-5-11(16-2)10(14)4-9(8)7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate?
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate has a molecular weight of 260.69 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate is sourced from PubChem (CID 171019465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).