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

C11H9ClF5NO2 — CID 134662366

IUPACethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H9ClF5NO2/c1-2-20-7(19)3-5-6(10(13)14)4-18-9(8(5)12)11(15,16)17/h4,10H,2-3H2,1H3
InChIKeyRPJKMCJEOGBXRO-UHFFFAOYSA-N
MW317.64 g/mol
LogP3.80
Rot. Bonds4

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

ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 134662366) has the molecular formula C11H9ClF5NO2 and a molecular weight of 317.64 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID134662366
Molecular FormulaC11H9ClF5NO2
Molecular Weight317.64 g/mol
Exact Mass317.02
IUPAC Nameethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H9ClF5NO2/c1-2-20-7(19)3-5-6(10(13)14)4-18-9(8(5)12)11(15,16)17/h4,10H,2-3H2,1H3
InChIKeyRPJKMCJEOGBXRO-UHFFFAOYSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029498
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[4-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674429
ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676322
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 134662366) is ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(C(F)(F)F)c1Cl.
What is the InChIKey of ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is RPJKMCJEOGBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF5NO2/c1-2-20-7(19)3-5-6(10(13)14)4-18-9(8(5)12)11(15,16)17/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 317.64 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134662366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).