ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate

C11H11ClF2O2 — CID 171020029

IUPACethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(CCl)cc1F
InChIInChI=1S/C11H11ClF2O2/c1-2-16-11(15)5-8-9(13)3-7(6-12)4-10(8)14/h3-4H,2,5-6H2,1H3
InChIKeyYLWYRPPVXZTWSO-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate

ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate (PubChem CID 171020029) has the molecular formula C11H11ClF2O2 and a molecular weight of 248.66 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
PubChem CID171020029
Molecular FormulaC11H11ClF2O2
Molecular Weight248.66 g/mol
Exact Mass248.04
IUPAC Nameethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(CCl)cc1F
InChIInChI=1S/C11H11ClF2O2/c1-2-16-11(15)5-8-9(13)3-7(6-12)4-10(8)14/h3-4H,2,5-6H2,1H3
InChIKeyYLWYRPPVXZTWSO-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
CID 22666446
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609
ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
CID 171019006
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
CID 134654764
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate (CID 171020029) is ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate is CCOC(=O)Cc1c(F)cc(CCl)cc1F.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate?
The InChIKey is YLWYRPPVXZTWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2/c1-2-16-11(15)5-8-9(13)3-7(6-12)4-10(8)14/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate?
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate has a molecular weight of 248.66 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate is sourced from PubChem (CID 171020029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).