5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one

C10H12BrF3N2O — CID 104505854

IUPAC5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one
SMILESCc1c(N)cn(CCCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H12BrF3N2O/c1-6-7(15)5-16(9(17)8(6)11)4-2-3-10(12,13)14/h5H,2-4,15H2,1H3
InChIKeyCABJIXIGJUKXHU-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.84
Rot. Bonds3

About 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one

5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one (PubChem CID 104505854) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one
PubChem CID104505854
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one
SMILESCc1c(N)cn(CCCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C10H12BrF3N2O/c1-6-7(15)5-16(9(17)8(6)11)4-2-3-10(12,13)14/h5H,2-4,15H2,1H3
InChIKeyCABJIXIGJUKXHU-UHFFFAOYSA-N
XLogP2.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one?
The IUPAC name of 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one (CID 104505854) is 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one.
What is the SMILES notation for 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one?
The canonical SMILES for 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one is Cc1c(N)cn(CCCC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one?
The InChIKey is CABJIXIGJUKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c1-6-7(15)5-16(9(17)8(6)11)4-2-3-10(12,13)14/h5H,2-4,15H2,1H3.
What are the key properties of 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one?
5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one has a molecular weight of 313.12 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-4-methyl-1-(4,4,4-trifluorobutyl)pyridin-2-one is sourced from PubChem (CID 104505854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).