ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate

C11H11ClF2O2 — CID 171019310

IUPACethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(F)c1CCl
InChIInChI=1S/C11H11ClF2O2/c1-2-16-11(15)4-7-3-8(13)5-10(14)9(7)6-12/h3,5H,2,4,6H2,1H3
InChIKeySIWOERVNRZNJMH-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate

ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate (PubChem CID 171019310) has the molecular formula C11H11ClF2O2 and a molecular weight of 248.66 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
PubChem CID171019310
Molecular FormulaC11H11ClF2O2
Molecular Weight248.66 g/mol
Exact Mass248.04
IUPAC Nameethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)cc(F)c1CCl
InChIInChI=1S/C11H11ClF2O2/c1-2-16-11(15)4-7-3-8(13)5-10(14)9(7)6-12/h3,5H,2,4,6H2,1H3
InChIKeySIWOERVNRZNJMH-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'}

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Related Compounds

ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
CID 83197240
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate (CID 171019310) is ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate is CCOC(=O)Cc1cc(F)cc(F)c1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate?
The InChIKey is SIWOERVNRZNJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2/c1-2-16-11(15)4-7-3-8(13)5-10(14)9(7)6-12/h3,5H,2,4,6H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate?
ethyl 2-[2-(chloromethyl)-3,5-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-[2-(chloromethyl)-3,5-difluorophenyl]acetate is sourced from PubChem (CID 171019310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).