ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate

C10H9F4NO2 — CID 133096484

IUPACethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C10H9F4NO2/c1-2-17-8(16)4-6-3-7(10(12,13)14)5-15-9(6)11/h3,5H,2,4H2,1H3
InChIKeyKPOORAVJATXYOQ-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate

ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133096484) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133096484
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cnc1F
InChIInChI=1S/C10H9F4NO2/c1-2-17-8(16)4-6-3-7(10(12,13)14)5-15-9(6)11/h3,5H,2,4H2,1H3
InChIKeyKPOORAVJATXYOQ-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
CID 68841546
ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
CID 165166476
ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725
ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134680197
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103837
ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 118168634
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate (CID 133096484) is ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)cnc1F.
What is the InChIKey of ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is KPOORAVJATXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-2-17-8(16)4-6-3-7(10(12,13)14)5-15-9(6)11/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 251.18 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133096484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).