ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate

C11H8BrF6NO3 — CID 134682872

IUPACethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(C(F)(F)F)nc1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)6-3-5(4-12)7(10(13,14)15)19-8(6)22-11(16,17)18/h3H,2,4H2,1H3
InChIKeyMCVQCSGIYPHEAQ-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.07
Rot. Bonds4

About ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134682872) has the molecular formula C11H8BrF6NO3 and a molecular weight of 396.08 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134682872
Molecular FormulaC11H8BrF6NO3
Molecular Weight396.08 g/mol
Exact Mass394.96
IUPAC Nameethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(C(F)(F)F)nc1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)6-3-5(4-12)7(10(13,14)15)19-8(6)22-11(16,17)18/h3H,2,4H2,1H3
InChIKeyMCVQCSGIYPHEAQ-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 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 2-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679137
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
ethyl 5-(aminomethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660436
ethyl 5-amino-6-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096574
5-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134682041
ethyl 2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134668367
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 134682872) is ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(CBr)c(C(F)(F)F)nc1OC(F)(F)F.
What is the InChIKey of ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is MCVQCSGIYPHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO3/c1-2-21-9(20)6-3-5(4-12)7(10(13,14)15)19-8(6)22-11(16,17)18/h3H,2,4H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-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 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134682872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).