ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate

C12H13F4NO4 — CID 134662012

IUPACethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(CF)c(OC(F)(F)F)c1OC
InChIInChI=1S/C12H13F4NO4/c1-3-20-9(18)4-7-6-17-8(5-13)11(10(7)19-2)21-12(14,15)16/h6H,3-5H2,1-2H3
InChIKeyAIPAEFRBLFUYQD-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134662012) has the molecular formula C12H13F4NO4 and a molecular weight of 311.23 g/mol. Its IUPAC name is ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134662012
Molecular FormulaC12H13F4NO4
Molecular Weight311.23 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(CF)c(OC(F)(F)F)c1OC
InChIInChI=1S/C12H13F4NO4/c1-3-20-9(18)4-7-6-17-8(5-13)11(10(7)19-2)21-12(14,15)16/h6H,3-5H2,1-2H3
InChIKeyAIPAEFRBLFUYQD-UHFFFAOYSA-N
XLogP2.56
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523
ethyl 2-[5-hydroxy-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659556
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134678954
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134662012) is ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(CF)c(OC(F)(F)F)c1OC.
What is the InChIKey of ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is AIPAEFRBLFUYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO4/c1-3-20-9(18)4-7-6-17-8(5-13)11(10(7)19-2)21-12(14,15)16/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 311.23 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134662012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).