ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate

C11H9F6NO2 — CID 133103838

IUPACethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)nc(F)c1C(F)F
InChIInChI=1S/C11H9F6NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)18-10(14)8(5)9(12)13/h3,9H,2,4H2,1H3
InChIKeyDJZISZPMTVTYLW-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133103838) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133103838
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)nc(F)c1C(F)F
InChIInChI=1S/C11H9F6NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)18-10(14)8(5)9(12)13/h3,9H,2,4H2,1H3
InChIKeyDJZISZPMTVTYLW-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.28
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

2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133103853
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 171029685
4-(chloromethyl)-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)pyridine
CID 130082138
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
CID 133104669
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552
ethyl 2-[6-(difluoromethyl)-2,5-difluoro-3-pyridinyl]acetate
CID 134661756
ethyl 2-[3-hydroxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134666262
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103837
ethyl 2-[2-amino-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098328
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
CID 171030486
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate (CID 133103838) is ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)nc(F)c1C(F)F.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is DJZISZPMTVTYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)18-10(14)8(5)9(12)13/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 301.19 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133103838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).