ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate

C10H9ClF2O3 — CID 117379961

IUPACethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C10H9ClF2O3/c1-2-16-10(15)9(14)5-3-6(11)8(13)7(12)4-5/h3-4,9,14H,2H2,1H3
InChIKeyDTEAQRUJDIUTJX-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate

ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate (PubChem CID 117379961) has the molecular formula C10H9ClF2O3 and a molecular weight of 250.63 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
PubChem CID117379961
Molecular FormulaC10H9ClF2O3
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Nameethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C10H9ClF2O3/c1-2-16-10(15)9(14)5-3-6(11)8(13)7(12)4-5/h3-4,9,14H,2H2,1H3
InChIKeyDTEAQRUJDIUTJX-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398914
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(7-chloro-2,3-dihydro-1H-inden-5-yl)-2-hydroxyacetate
CID 117389947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate (CID 117379961) is ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate?
The InChIKey is DTEAQRUJDIUTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O3/c1-2-16-10(15)9(14)5-3-6(11)8(13)7(12)4-5/h3-4,9,14H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate?
ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate has a molecular weight of 250.63 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 117379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).