ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate

C11H8BrF6NO3 — CID 134672513

IUPACethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cc(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)7-8(22-11(16,17)18)6(10(13,14)15)3-5(4-12)19-7/h3H,2,4H2,1H3
InChIKeyAXFIYDVJGYHGAQ-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.07
Rot. Bonds4

About ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate

ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134672513) has the molecular formula C11H8BrF6NO3 and a molecular weight of 396.08 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134672513
Molecular FormulaC11H8BrF6NO3
Molecular Weight396.08 g/mol
Exact Mass394.96
IUPAC Nameethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cc(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)7-8(22-11(16,17)18)6(10(13,14)15)3-5(4-12)19-7/h3H,2,4H2,1H3
InChIKeyAXFIYDVJGYHGAQ-UHFFFAOYSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.07
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-(aminomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 134671459
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134673743
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134682872
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668307
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate (CID 134672513) is ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(CBr)cc(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is AXFIYDVJGYHGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO3/c1-2-21-9(20)7-8(22-11(16,17)18)6(10(13,14)15)3-5(4-12)19-7/h3H,2,4H2,1H3.
What are the key properties of ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 396.08 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).