methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate

C10H9ClF2O2 — CID 171019323

IUPACmethyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate
SMILESCOC(=O)Cc1c(F)ccc(F)c1CCl
InChIInChI=1S/C10H9ClF2O2/c1-15-10(14)4-6-7(5-11)9(13)3-2-8(6)12/h2-3H,4-5H2,1H3
InChIKeyIASHKGOYLCTXPB-UHFFFAOYSA-N
MW234.63 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate

methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate (PubChem CID 171019323) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate
PubChem CID171019323
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Namemethyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate
SMILESCOC(=O)Cc1c(F)ccc(F)c1CCl
InChIInChI=1S/C10H9ClF2O2/c1-15-10(14)4-6-7(5-11)9(13)3-2-8(6)12/h2-3H,4-5H2,1H3
InChIKeyIASHKGOYLCTXPB-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 52.42
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

methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-[6-chloro-3-fluoro-2-(trifluoromethyl)phenyl]acetate
CID 171030086
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
methyl 2-[2-bromo-3-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171010904
methyl 2-(2-ethenyl-6-fluorophenyl)acetate
CID 149339136
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-(2-bromo-6-cyano-3-fluorophenyl)acetate
CID 131256039
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate (CID 171019323) is methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate is COC(=O)Cc1c(F)ccc(F)c1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate?
The InChIKey is IASHKGOYLCTXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-15-10(14)4-6-7(5-11)9(13)3-2-8(6)12/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate?
methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate has a molecular weight of 234.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate is sourced from PubChem (CID 171019323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).