8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one

C11H9BrF2N2O — CID 90003939

IUPAC8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one
SMILESCc1nc2c(Br)cccc2c(=O)n1CC(F)F
InChIInChI=1S/C11H9BrF2N2O/c1-6-15-10-7(3-2-4-8(10)12)11(17)16(6)5-9(13)14/h2-4,9H,5H2,1H3
InChIKeyJPQQWWIOKSATAM-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.73
Rot. Bonds2

About 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one

8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one (PubChem CID 90003939) has the molecular formula C11H9BrF2N2O and a molecular weight of 303.11 g/mol. Its IUPAC name is 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one
PubChem CID90003939
Molecular FormulaC11H9BrF2N2O
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one
SMILESCc1nc2c(Br)cccc2c(=O)n1CC(F)F
InChIInChI=1S/C11H9BrF2N2O/c1-6-15-10-7(3-2-4-8(10)12)11(17)16(6)5-9(13)14/h2-4,9H,5H2,1H3
InChIKeyJPQQWWIOKSATAM-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-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 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one?
The IUPAC name of 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one (CID 90003939) is 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one?
The canonical SMILES for 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one is Cc1nc2c(Br)cccc2c(=O)n1CC(F)F.
What is the InChIKey of 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one?
The InChIKey is JPQQWWIOKSATAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O/c1-6-15-10-7(3-2-4-8(10)12)11(17)16(6)5-9(13)14/h2-4,9H,5H2,1H3.
What are the key properties of 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one?
8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one has a molecular weight of 303.11 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2,2-difluoroethyl)-2-methylquinazolin-4-one is sourced from PubChem (CID 90003939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).