ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate

C11H8F7NO3 — CID 134680197

IUPACethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1OC(F)(F)F
InChIInChI=1S/C11H8F7NO3/c1-2-21-7(20)3-5-6(10(13,14)15)4-19-9(12)8(5)22-11(16,17)18/h4H,2-3H2,1H3
InChIKeyJLGDAJOHHHNZHX-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 134680197) has the molecular formula C11H8F7NO3 and a molecular weight of 335.18 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID134680197
Molecular FormulaC11H8F7NO3
Molecular Weight335.18 g/mol
Exact Mass335.04
IUPAC Nameethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1OC(F)(F)F
InChIInChI=1S/C11H8F7NO3/c1-2-21-7(20)3-5-6(10(13,14)15)4-19-9(12)8(5)22-11(16,17)18/h4H,2-3H2,1H3
InChIKeyJLGDAJOHHHNZHX-UHFFFAOYSA-N
XLogP3.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134678202
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103837
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523
ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948
ethyl 2-[4-amino-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134670665
ethyl 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100041
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (CID 134680197) is ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is JLGDAJOHHHNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO3/c1-2-21-7(20)3-5-6(10(13,14)15)4-19-9(12)8(5)22-11(16,17)18/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 335.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134680197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).