ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate

C12H14ClFO2 — CID 171020315

IUPACethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(CCl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-3-16-12(15)6-10-8(2)4-9(7-13)5-11(10)14/h4-5H,3,6-7H2,1-2H3
InChIKeyWNFBXSLFJXMXAU-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate

ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate (PubChem CID 171020315) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
PubChem CID171020315
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Nameethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(CCl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-3-16-12(15)6-10-8(2)4-9(7-13)5-11(10)14/h4-5H,3,6-7H2,1-2H3
InChIKeyWNFBXSLFJXMXAU-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.98
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-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
CID 171019006
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
ethyl 2-(3-chloro-2,4,6-trimethylphenyl)acetate
CID 82551011
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-fluoro-4-methoxy-5-methylphenyl)acetate
CID 171008666
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
CID 134654764
methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
CID 171015797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate (CID 171020315) is ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cc(CCl)cc1F.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate?
The InChIKey is WNFBXSLFJXMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-3-16-12(15)6-10-8(2)4-9(7-13)5-11(10)14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate?
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate has a molecular weight of 244.69 g/mol, XLogP of 2.98, 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-fluoro-6-methylphenyl]acetate is sourced from PubChem (CID 171020315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).