ethyl 4-(trifluoromethyl)benzoate

C10H9F3O2 — CID 521827

IUPACethyl 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZQDADDSPMCHZPX-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.88
Rot. Bonds2

About ethyl 4-(trifluoromethyl)benzoate

ethyl 4-(trifluoromethyl)benzoate (PubChem CID 521827) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)benzoate
PubChem CID521827
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Nameethyl 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZQDADDSPMCHZPX-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-(trifluoromethyl)benzoate (CID 521827) is ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(trifluoromethyl)benzoate?
The InChIKey is ZQDADDSPMCHZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)benzoate?
ethyl 4-(trifluoromethyl)benzoate has a molecular weight of 218.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 521827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).