ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate

C13H14ClF3O3 — CID 58244309

IUPACethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O3/c1-4-19-11(18)12(2,3)20-10-6-5-8(7-9(10)14)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyQCEBAFHLDCMKSR-UHFFFAOYSA-N
MW310.70 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate

ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate (PubChem CID 58244309) has the molecular formula C13H14ClF3O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate
PubChem CID58244309
Molecular FormulaC13H14ClF3O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Nameethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O3/c1-4-19-11(18)12(2,3)20-10-6-5-8(7-9(10)14)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyQCEBAFHLDCMKSR-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate (CID 58244309) is ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate?
The InChIKey is QCEBAFHLDCMKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3/c1-4-19-11(18)12(2,3)20-10-6-5-8(7-9(10)14)13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate?
ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate has a molecular weight of 310.70 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 58244309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).