ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate

C12H10ClF6NO3 — CID 134682168

IUPACethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(C(F)(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C12H10ClF6NO3/c1-2-22-8(21)4-7-3-6(5-13)9(11(14,15)16)10(20-7)23-12(17,18)19/h3H,2,4-5H2,1H3
InChIKeyROGBKMNHLFTQGB-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 134682168) has the molecular formula C12H10ClF6NO3 and a molecular weight of 365.66 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID134682168
Molecular FormulaC12H10ClF6NO3
Molecular Weight365.66 g/mol
Exact Mass365.03
IUPAC Nameethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(C(F)(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C12H10ClF6NO3/c1-2-22-8(21)4-7-3-6(5-13)9(11(14,15)16)10(20-7)23-12(17,18)19/h3H,2,4-5H2,1H3
InChIKeyROGBKMNHLFTQGB-UHFFFAOYSA-N
XLogP3.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
methyl 2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134671474
ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660731
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134667673
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 134682168) is ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CCl)c(C(F)(F)F)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is ROGBKMNHLFTQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF6NO3/c1-2-22-8(21)4-7-3-6(5-13)9(11(14,15)16)10(20-7)23-12(17,18)19/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 365.66 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).