ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate

C12H11BrF5NO3 — CID 134682292

IUPACethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CBr)cc(C(F)F)nc1OC(F)(F)F
InChIInChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(10(14)15)19-11(7)22-12(16,17)18/h3,10H,2,4-5H2,1H3
InChIKeyUOOQUTIOARYUIV-UHFFFAOYSA-N
MW392.12 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134682292) has the molecular formula C12H11BrF5NO3 and a molecular weight of 392.12 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134682292
Molecular FormulaC12H11BrF5NO3
Molecular Weight392.12 g/mol
Exact Mass390.98
IUPAC Nameethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CBr)cc(C(F)F)nc1OC(F)(F)F
InChIInChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(10(14)15)19-11(7)22-12(16,17)18/h3,10H,2,4-5H2,1H3
InChIKeyUOOQUTIOARYUIV-UHFFFAOYSA-N
XLogP3.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 53.92
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-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677365
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133084760
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134673151
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134674485
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134682292) is ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(CBr)cc(C(F)F)nc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is UOOQUTIOARYUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-6(5-13)3-8(10(14)15)19-11(7)22-12(16,17)18/h3,10H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 392.12 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134682292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).