3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one

C8H8BrF3N2OS — CID 116615868

IUPAC3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one
SMILESNc1cn(CCSC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C8H8BrF3N2OS/c9-5-3-14(4-6(13)7(5)15)1-2-16-8(10,11)12/h3-4H,1-2,13H2
InChIKeyHEZADVYNDMQQMA-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one

3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one (PubChem CID 116615868) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one
PubChem CID116615868
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one
SMILESNc1cn(CCSC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C8H8BrF3N2OS/c9-5-3-14(4-6(13)7(5)15)1-2-16-8(10,11)12/h3-4H,1-2,13H2
InChIKeyHEZADVYNDMQQMA-UHFFFAOYSA-N
XLogP2.45
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one (CID 116615868) is 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one is Nc1cn(CCSC(F)(F)F)cc(Br)c1=O.
What is the InChIKey of 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one?
The InChIKey is HEZADVYNDMQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c9-5-3-14(4-6(13)7(5)15)1-2-16-8(10,11)12/h3-4H,1-2,13H2.
What are the key properties of 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one?
3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one has a molecular weight of 317.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one is sourced from PubChem (CID 116615868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).