ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate

C16H12ClF3O3 — CID 167437593

IUPACethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3O3/c1-2-22-15(21)13-8-7-12(9-14(13)16(18,19)20)23-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyJWFBZYQAWYHRPG-UHFFFAOYSA-N
MW344.72 g/mol
LogP5.33
Rot. Bonds4

About ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate

ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate (PubChem CID 167437593) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
PubChem CID167437593
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Nameethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3O3/c1-2-22-15(21)13-8-7-12(9-14(13)16(18,19)20)23-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3
InChIKeyJWFBZYQAWYHRPG-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate (CID 167437593) is ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate?
The InChIKey is JWFBZYQAWYHRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c1-2-22-15(21)13-8-7-12(9-14(13)16(18,19)20)23-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate?
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate has a molecular weight of 344.72 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 167437593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).