ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate

C17H20ClF3O3 — CID 21454141

IUPACethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Cl)c1cc(O)c(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3O3/c1-2-24-16(23)15(18)11-8-12(17(19,20)21)14(13(22)9-11)10-6-4-3-5-7-10/h8-10,15,22H,2-7H2,1H3
InChIKeyCWNWTTARQBPQRD-UHFFFAOYSA-N
MW364.79 g/mol
LogP5.30
Rot. Bonds4

About ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate

ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate (PubChem CID 21454141) has the molecular formula C17H20ClF3O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate
PubChem CID21454141
Molecular FormulaC17H20ClF3O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Nameethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Cl)c1cc(O)c(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3O3/c1-2-24-16(23)15(18)11-8-12(17(19,20)21)14(13(22)9-11)10-6-4-3-5-7-10/h8-10,15,22H,2-7H2,1H3
InChIKeyCWNWTTARQBPQRD-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate (CID 21454141) is ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(Cl)c1cc(O)c(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is CWNWTTARQBPQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3O3/c1-2-24-16(23)15(18)11-8-12(17(19,20)21)14(13(22)9-11)10-6-4-3-5-7-10/h8-10,15,22H,2-7H2,1H3.
What are the key properties of ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 364.79 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 21454141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).