methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate

C12H13F3O3 — CID 170999181

IUPACmethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
SMILESCCc1cc(OC(F)(F)F)ccc1CC(=O)OC
InChIInChI=1S/C12H13F3O3/c1-3-8-6-10(18-12(13,14)15)5-4-9(8)7-11(16)17-2/h4-6H,3,7H2,1-2H3
InChIKeyNSVJNHGASFARPU-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate

methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate (PubChem CID 170999181) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
PubChem CID170999181
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
SMILESCCc1cc(OC(F)(F)F)ccc1CC(=O)OC
InChIInChI=1S/C12H13F3O3/c1-3-8-6-10(18-12(13,14)15)5-4-9(8)7-11(16)17-2/h4-6H,3,7H2,1-2H3
InChIKeyNSVJNHGASFARPU-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate (CID 170999181) is methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate is CCc1cc(OC(F)(F)F)ccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is NSVJNHGASFARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-3-8-6-10(18-12(13,14)15)5-4-9(8)7-11(16)17-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate?
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 262.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170999181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).