5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one

C10H12BrF3N2O — CID 83133226

IUPAC5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C10H12BrF3N2O/c1-7-4-8(11)5-16(9(7)17)3-2-15-6-10(12,13)14/h4-5,15H,2-3,6H2,1H3
InChIKeyZTEOATQHKTZTAB-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.07
Rot. Bonds4

About 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one

5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one (PubChem CID 83133226) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one
PubChem CID83133226
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCNCC(F)(F)F)c1=O
InChIInChI=1S/C10H12BrF3N2O/c1-7-4-8(11)5-16(9(7)17)3-2-15-6-10(12,13)14/h4-5,15H,2-3,6H2,1H3
InChIKeyZTEOATQHKTZTAB-UHFFFAOYSA-N
XLogP2.07
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one (CID 83133226) is 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one is Cc1cc(Br)cn(CCNCC(F)(F)F)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one?
The InChIKey is ZTEOATQHKTZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c1-7-4-8(11)5-16(9(7)17)3-2-15-6-10(12,13)14/h4-5,15H,2-3,6H2,1H3.
What are the key properties of 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one?
5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one has a molecular weight of 313.12 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 83133226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).