6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C12H13BrF3N3O2 — CID 103889772

IUPAC6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cccc(Br)n1
InChIInChI=1S/C12H13BrF3N3O2/c1-18(2)10(20)6-19(7-12(14,15)16)11(21)8-4-3-5-9(13)17-8/h3-5H,6-7H2,1-2H3
InChIKeyNWQCSFQYSYVARP-UHFFFAOYSA-N
MW368.15 g/mol
LogP1.94
Rot. Bonds4

About 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 103889772) has the molecular formula C12H13BrF3N3O2 and a molecular weight of 368.15 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID103889772
Molecular FormulaC12H13BrF3N3O2
Molecular Weight368.15 g/mol
Exact Mass367.01
IUPAC Name6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cccc(Br)n1
InChIInChI=1S/C12H13BrF3N3O2/c1-18(2)10(20)6-19(7-12(14,15)16)11(21)8-4-3-5-9(13)17-8/h3-5H,6-7H2,1-2H3
InChIKeyNWQCSFQYSYVARP-UHFFFAOYSA-N
XLogP1.94
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 103889772) is 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is NWQCSFQYSYVARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3O2/c1-18(2)10(20)6-19(7-12(14,15)16)11(21)8-4-3-5-9(13)17-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 368.15 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 103889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).