ethyl 2,5-bis(trifluoromethyl)benzoate

C11H8F6O2 — CID 46311264

IUPACethyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H8F6O2/c1-2-19-9(18)7-5-6(10(12,13)14)3-4-8(7)11(15,16)17/h3-5H,2H2,1H3
InChIKeyCXPOENCKRJUREO-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.90
Rot. Bonds2

About ethyl 2,5-bis(trifluoromethyl)benzoate

ethyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 46311264) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID46311264
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Nameethyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H8F6O2/c1-2-19-9(18)7-5-6(10(12,13)14)3-4-8(7)11(15,16)17/h3-5H,2H2,1H3
InChIKeyCXPOENCKRJUREO-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2,5-bis(trifluoromethyl)benzoate (CID 46311264) is ethyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2,5-bis(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is CXPOENCKRJUREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c1-2-19-9(18)7-5-6(10(12,13)14)3-4-8(7)11(15,16)17/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,5-bis(trifluoromethyl)benzoate?
ethyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 286.17 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 46311264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).