methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate

C16H13BrF3NO4 — CID 155595304

IUPACmethyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr
InChIInChI=1S/C16H13BrF3NO4/c1-24-15(23)10-6-7-14(22)21(12(10)8-17)11-4-2-3-5-13(11)25-9-16(18,19)20/h2-7H,8-9H2,1H3
InChIKeySAAUUBMYUKKSBT-UHFFFAOYSA-N
MW420.18 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate

methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate (PubChem CID 155595304) has the molecular formula C16H13BrF3NO4 and a molecular weight of 420.18 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
PubChem CID155595304
Molecular FormulaC16H13BrF3NO4
Molecular Weight420.18 g/mol
Exact Mass419.00
IUPAC Namemethyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr
InChIInChI=1S/C16H13BrF3NO4/c1-24-15(23)10-6-7-14(22)21(12(10)8-17)11-4-2-3-5-13(11)25-9-16(18,19)20/h2-7H,8-9H2,1H3
InChIKeySAAUUBMYUKKSBT-UHFFFAOYSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate (CID 155595304) is methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is SAAUUBMYUKKSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO4/c1-24-15(23)10-6-7-14(22)21(12(10)8-17)11-4-2-3-5-13(11)25-9-16(18,19)20/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 420.18 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 155595304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).