ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate

C12H10ClF6NO3 — CID 134665355

IUPACethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(CCl)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H10ClF6NO3/c1-2-22-8(21)3-7-9(11(14,15)16)10(23-12(17,18)19)6(4-13)5-20-7/h5H,2-4H2,1H3
InChIKeyRUHQUYYNCXIWOR-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 134665355) has the molecular formula C12H10ClF6NO3 and a molecular weight of 365.66 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID134665355
Molecular FormulaC12H10ClF6NO3
Molecular Weight365.66 g/mol
Exact Mass365.03
IUPAC Nameethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(CCl)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H10ClF6NO3/c1-2-22-8(21)3-7-9(11(14,15)16)10(23-12(17,18)19)6(4-13)5-20-7/h5H,2-4H2,1H3
InChIKeyRUHQUYYNCXIWOR-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-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661070
5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662012
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
5-(chloromethyl)-2-fluoro-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134658888
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-amino-5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134670668
ethyl 2-[4-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029305
ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134678954
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate (CID 134665355) is ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(CCl)c(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is RUHQUYYNCXIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF6NO3/c1-2-22-8(21)3-7-9(11(14,15)16)10(23-12(17,18)19)6(4-13)5-20-7/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(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-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).