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

C11H8BrF6NO3 — CID 134667861

IUPACethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)nc(C(F)(F)F)c1CBr
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)5-3-7(22-11(16,17)18)19-8(6(5)4-12)10(13,14)15/h3H,2,4H2,1H3
InChIKeyPFOLKHXIQWGMLT-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134667861) has the molecular formula C11H8BrF6NO3 and a molecular weight of 396.08 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134667861
Molecular FormulaC11H8BrF6NO3
Molecular Weight396.08 g/mol
Exact Mass394.96
IUPAC Nameethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)nc(C(F)(F)F)c1CBr
InChIInChI=1S/C11H8BrF6NO3/c1-2-21-9(20)5-3-7(22-11(16,17)18)19-8(6(5)4-12)10(13,14)15/h3H,2,4H2,1H3
InChIKeyPFOLKHXIQWGMLT-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 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290
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 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
[3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134679011
2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134671599
ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 171029018
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 2-(fluoromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylate
CID 134682047
ethyl 2-amino-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028932
ethyl 4-amino-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (CID 134667861) is ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1cc(OC(F)(F)F)nc(C(F)(F)F)c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is PFOLKHXIQWGMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO3/c1-2-21-9(20)5-3-7(22-11(16,17)18)19-8(6(5)4-12)10(13,14)15/h3H,2,4H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-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 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134667861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).