ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate

C12H12F5NO4 — CID 134677365

IUPACethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cc(C(F)F)nc1OC(F)(F)F
InChIInChI=1S/C12H12F5NO4/c1-3-21-9(19)4-6-8(20-2)5-7(10(13)14)18-11(6)22-12(15,16)17/h5,10H,3-4H2,1-2H3
InChIKeyHGHPWYOEFJZALC-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134677365) has the molecular formula C12H12F5NO4 and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134677365
Molecular FormulaC12H12F5NO4
Molecular Weight329.22 g/mol
Exact Mass329.07
IUPAC Nameethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cc(C(F)F)nc1OC(F)(F)F
InChIInChI=1S/C12H12F5NO4/c1-3-21-9(19)4-6-8(20-2)5-7(10(13)14)18-11(6)22-12(15,16)17/h5,10H,3-4H2,1-2H3
InChIKeyHGHPWYOEFJZALC-UHFFFAOYSA-N
XLogP3.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307
ethyl 2-[6-(difluoromethyl)-2-fluoro-4-methoxy-3-pyridinyl]acetate
CID 133105470
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[6-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133101552
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442
ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134670859
ethyl 2-[2-chloro-6-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134674935
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134677365) is ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC)cc(C(F)F)nc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is HGHPWYOEFJZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO4/c1-3-21-9(19)4-6-8(20-2)5-7(10(13)14)18-11(6)22-12(15,16)17/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 329.22 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134677365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).