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

C11H9F6NO2 — CID 133103837

IUPACethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1C(F)F
InChIInChI=1S/C11H9F6NO2/c1-2-20-7(19)3-5-6(11(15,16)17)4-18-10(14)8(5)9(12)13/h4,9H,2-3H2,1H3
InChIKeyYVOBHYBOTAWIIC-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.28
Rot. Bonds4

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

ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133103837) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133103837
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1C(F)F
InChIInChI=1S/C11H9F6NO2/c1-2-20-7(19)3-5-6(11(15,16)17)4-18-10(14)8(5)9(12)13/h4,9H,2-3H2,1H3
InChIKeyYVOBHYBOTAWIIC-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

ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948
ethyl 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100041
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetate
CID 133105260
ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134680197
ethyl 2-[4-amino-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134670665
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029266
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate (CID 133103837) is ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)(F)F)cnc(F)c1C(F)F.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is YVOBHYBOTAWIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c1-2-20-7(19)3-5-6(11(15,16)17)4-18-10(14)8(5)9(12)13/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(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-5-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133103837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).