ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate

C11H9BrF5NO2 — CID 134671964

IUPACethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C(F)F)c(Br)n1
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)8(10(13)14)9(12)18-5/h3,10H,2,4H2,1H3
InChIKeyHNIPAHMMIRQZFT-UHFFFAOYSA-N
MW362.09 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 134671964) has the molecular formula C11H9BrF5NO2 and a molecular weight of 362.09 g/mol. Its IUPAC name is ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID134671964
Molecular FormulaC11H9BrF5NO2
Molecular Weight362.09 g/mol
Exact Mass360.97
IUPAC Nameethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C(F)F)c(Br)n1
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)8(10(13)14)9(12)18-5/h3,10H,2,4H2,1H3
InChIKeyHNIPAHMMIRQZFT-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-bromo-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134663511
methyl 2-[6-amino-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134671583
ethyl 2-[6-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134682688
ethyl 2-[4-chloro-5-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 134663801
ethyl 2-[4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134676140
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103837
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
ethyl 2-[5-bromo-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134675410
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate (CID 134671964) is ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)c(C(F)F)c(Br)n1.
What is the InChIKey of ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is HNIPAHMMIRQZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO2/c1-2-20-7(19)4-5-3-6(11(15,16)17)8(10(13)14)9(12)18-5/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 362.09 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).