ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate

C11H10ClF3O2 — CID 83197240

IUPACethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C11H10ClF3O2/c1-2-17-11(16)8(12)5-7-9(14)3-6(13)4-10(7)15/h3-4,8H,2,5H2,1H3
InChIKeyXBTIHJXABVYYNK-UHFFFAOYSA-N
MW266.65 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate

ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate (PubChem CID 83197240) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
PubChem CID83197240
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Nameethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C11H10ClF3O2/c1-2-17-11(16)8(12)5-7-9(14)3-6(13)4-10(7)15/h3-4,8H,2,5H2,1H3
InChIKeyXBTIHJXABVYYNK-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 52.82
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-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
ethyl 2-bromo-3-(2-bromo-4,6-difluorophenyl)propanoate
CID 83197948
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 170885000
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate (CID 83197240) is ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate is CCOC(=O)C(Cl)Cc1c(F)cc(F)cc1F.
What is the InChIKey of ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate?
The InChIKey is XBTIHJXABVYYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-2-17-11(16)8(12)5-7-9(14)3-6(13)4-10(7)15/h3-4,8H,2,5H2,1H3.
What are the key properties of ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate?
ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate has a molecular weight of 266.65 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate is sourced from PubChem (CID 83197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).