ethyl 3-[4-(trifluoromethyl)phenyl]propanoate

C12H13F3O2 — CID 11858695

IUPACethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOKYYOYXGHUFTLU-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.20
Rot. Bonds4

About ethyl 3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11858695) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11858695
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameethyl 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOKYYOYXGHUFTLU-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-[4-(trifluoromethyl)phenyl]propanoate 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 ethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)phenyl]propanoate (CID 11858695) is ethyl 3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is OKYYOYXGHUFTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 246.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11858695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).