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

C11H9F6NO3 — CID 134681160

IUPACethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1OC(F)(F)F
InChIInChI=1S/C11H9F6NO3/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(14)8(5)21-11(15,16)17/h4,9H,2-3H2,1H3
InChIKeyLXKRDEKTCLINHB-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134681160) has the molecular formula C11H9F6NO3 and a molecular weight of 317.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134681160
Molecular FormulaC11H9F6NO3
Molecular Weight317.19 g/mol
Exact Mass317.05
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1OC(F)(F)F
InChIInChI=1S/C11H9F6NO3/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(14)8(5)21-11(15,16)17/h4,9H,2-3H2,1H3
InChIKeyLXKRDEKTCLINHB-UHFFFAOYSA-N
XLogP3.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134680197
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134681160) is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(F)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is LXKRDEKTCLINHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO3/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(14)8(5)21-11(15,16)17/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 317.19 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134681160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).