ethyl 2,4,6-trifluorobenzoate

C9H7F3O2 — CID 46311438

IUPACethyl 2,4,6-trifluorobenzoate
SMILESCCOC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C9H7F3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyKLPCRNPKTCZJIM-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.28
Rot. Bonds2

About ethyl 2,4,6-trifluorobenzoate

ethyl 2,4,6-trifluorobenzoate (PubChem CID 46311438) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is ethyl 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Nameethyl 2,4,6-trifluorobenzoate
PubChem CID46311438
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Nameethyl 2,4,6-trifluorobenzoate
SMILESCCOC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C9H7F3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyKLPCRNPKTCZJIM-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trifluorobenzoate?
The IUPAC name of ethyl 2,4,6-trifluorobenzoate (CID 46311438) is ethyl 2,4,6-trifluorobenzoate.
What is the SMILES notation for ethyl 2,4,6-trifluorobenzoate?
The canonical SMILES for ethyl 2,4,6-trifluorobenzoate is CCOC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of ethyl 2,4,6-trifluorobenzoate?
The InChIKey is KLPCRNPKTCZJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,4,6-trifluorobenzoate?
ethyl 2,4,6-trifluorobenzoate has a molecular weight of 204.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trifluorobenzoate is sourced from PubChem (CID 46311438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).