ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate

C11H12ClFO3 — CID 171019605

IUPACethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
SMILESCCOC(=O)c1c(CCl)cc(F)cc1OC
InChIInChI=1S/C11H12ClFO3/c1-3-16-11(14)10-7(6-12)4-8(13)5-9(10)15-2/h4-5H,3,6H2,1-2H3
InChIKeyWRLAXWNKZWICRK-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate

ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate (PubChem CID 171019605) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
PubChem CID171019605
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
SMILESCCOC(=O)c1c(CCl)cc(F)cc1OC
InChIInChI=1S/C11H12ClFO3/c1-3-16-11(14)10-7(6-12)4-8(13)5-9(10)15-2/h4-5H,3,6H2,1-2H3
InChIKeyWRLAXWNKZWICRK-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.75
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-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
CID 102453799
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
methyl 2-(bromomethyl)-4-fluoro-6-methoxybenzoate
CID 171017402
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
CID 102368936
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681855
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate (CID 171019605) is ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate is CCOC(=O)c1c(CCl)cc(F)cc1OC.
What is the InChIKey of ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate?
The InChIKey is WRLAXWNKZWICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-3-16-11(14)10-7(6-12)4-8(13)5-9(10)15-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate?
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate has a molecular weight of 246.66 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate is sourced from PubChem (CID 171019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).