ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate

C13H16ClFO3 — CID 117439261

IUPACethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C(C)(C)F)cc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-18-12(17)11(16)9-6-5-8(7-10(9)14)13(2,3)15/h5-7,11,16H,4H2,1-3H3
InChIKeyFWKTUKVXHUJNQA-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.14
Rot. Bonds4

About ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate

ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate (PubChem CID 117439261) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
PubChem CID117439261
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C(C)(C)F)cc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-18-12(17)11(16)9-6-5-8(7-10(9)14)13(2,3)15/h5-7,11,16H,4H2,1-3H3
InChIKeyFWKTUKVXHUJNQA-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 117414481
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
CID 117484496
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 2-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108849
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-[3-chloro-2-(difluoromethyl)phenyl]-2-hydroxyacetate
CID 117416044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate (CID 117439261) is ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(C(C)(C)F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate?
The InChIKey is FWKTUKVXHUJNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-4-18-12(17)11(16)9-6-5-8(7-10(9)14)13(2,3)15/h5-7,11,16H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate?
ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate has a molecular weight of 274.72 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117439261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).