N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide

C8H6BrF3N2O2 — CID 74891288

IUPACN-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide
SMILESCOc1ccc(NC(=O)C(F)(F)F)c(Br)n1
InChIInChI=1S/C8H6BrF3N2O2/c1-16-5-3-2-4(6(9)14-5)13-7(15)8(10,11)12/h2-3H,1H3,(H,13,15)
InChIKeyPVMMPKJDLQGRTJ-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.35
Rot. Bonds2

About N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide

N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide (PubChem CID 74891288) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide
PubChem CID74891288
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC NameN-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide
SMILESCOc1ccc(NC(=O)C(F)(F)F)c(Br)n1
InChIInChI=1S/C8H6BrF3N2O2/c1-16-5-3-2-4(6(9)14-5)13-7(15)8(10,11)12/h2-3H,1H3,(H,13,15)
InChIKeyPVMMPKJDLQGRTJ-UHFFFAOYSA-N
XLogP2.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide (CID 74891288) is N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide is COc1ccc(NC(=O)C(F)(F)F)c(Br)n1.
What is the InChIKey of N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide?
The InChIKey is PVMMPKJDLQGRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c1-16-5-3-2-4(6(9)14-5)13-7(15)8(10,11)12/h2-3H,1H3,(H,13,15).
What are the key properties of N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide?
N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide has a molecular weight of 299.05 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methoxy-3-pyridinyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 74891288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).