ethyl 2-[4-(trifluoromethyl)phenyl]propanoate

C12H13F3O2 — CID 15062351

IUPACethyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-3-17-11(16)8(2)9-4-6-10(7-5-9)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyHGBRPFLBIYYDRB-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.37
Rot. Bonds3

About ethyl 2-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 15062351) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID15062351
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-3-17-11(16)8(2)9-4-6-10(7-5-9)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyHGBRPFLBIYYDRB-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]propanoate (CID 15062351) is ethyl 2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HGBRPFLBIYYDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-3-17-11(16)8(2)9-4-6-10(7-5-9)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 246.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 15062351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).