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

C12H13ClF3NO4 — CID 134676827

IUPACethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)c(CCl)nc1OC
InChIInChI=1S/C12H13ClF3NO4/c1-3-20-10(18)5-7-4-9(21-12(14,15)16)8(6-13)17-11(7)19-2/h4H,3,5-6H2,1-2H3
InChIKeyYOOUASGRJFCCDJ-UHFFFAOYSA-N
MW327.69 g/mol
LogP2.83
Rot. Bonds6

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

ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134676827) has the molecular formula C12H13ClF3NO4 and a molecular weight of 327.69 g/mol. Its IUPAC name is ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134676827
Molecular FormulaC12H13ClF3NO4
Molecular Weight327.69 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)c(CCl)nc1OC
InChIInChI=1S/C12H13ClF3NO4/c1-3-20-10(18)5-7-4-9(21-12(14,15)16)8(6-13)17-11(7)19-2/h4H,3,5-6H2,1-2H3
InChIKeyYOOUASGRJFCCDJ-UHFFFAOYSA-N
XLogP2.83
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660731
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
ethyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085618
ethyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086121
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679997
ethyl 2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660565
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134676827) is ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cc(OC(F)(F)F)c(CCl)nc1OC.
What is the InChIKey of ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is YOOUASGRJFCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO4/c1-3-20-10(18)5-7-4-9(21-12(14,15)16)8(6-13)17-11(7)19-2/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 327.69 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134676827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).