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

C12H11ClF5NO3 — CID 134661063

IUPACethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ncc(C(F)F)c1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-9(20)3-6-7(4-13)8(10(14)15)5-19-11(6)22-12(16,17)18/h5,10H,2-4H2,1H3
InChIKeyNYDHVPSVPIANJW-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.76
Rot. Bonds6

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

ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134661063) has the molecular formula C12H11ClF5NO3 and a molecular weight of 347.67 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134661063
Molecular FormulaC12H11ClF5NO3
Molecular Weight347.67 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ncc(C(F)F)c1CCl
InChIInChI=1S/C12H11ClF5NO3/c1-2-21-9(20)3-6-7(4-13)8(10(14)15)5-19-11(6)22-12(16,17)18/h5,10H,2-4H2,1H3
InChIKeyNYDHVPSVPIANJW-UHFFFAOYSA-N
XLogP3.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 53.76
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-(difluoromethyl)-5-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134670024
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 2-[3-bromo-2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134662548
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[5-iodo-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134661063) is ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)ncc(C(F)F)c1CCl.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is NYDHVPSVPIANJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5NO3/c1-2-21-9(20)3-6-7(4-13)8(10(14)15)5-19-11(6)22-12(16,17)18/h5,10H,2-4H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 347.67 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134661063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).