7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one

C11H8BrF3N2O — CID 78961139

IUPAC7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2ncn1CCC(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c12-7-1-2-8-9(5-7)16-6-17(10(8)18)4-3-11(13,14)15/h1-2,5-6H,3-4H2
InChIKeyDSIBQDANLKXASD-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.11
Rot. Bonds2

About 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one

7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one (PubChem CID 78961139) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
PubChem CID78961139
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2ncn1CCC(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c12-7-1-2-8-9(5-7)16-6-17(10(8)18)4-3-11(13,14)15/h1-2,5-6H,3-4H2
InChIKeyDSIBQDANLKXASD-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one?
The IUPAC name of 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one (CID 78961139) is 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one is O=c1c2ccc(Br)cc2ncn1CCC(F)(F)F.
What is the InChIKey of 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one?
The InChIKey is DSIBQDANLKXASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-7-1-2-8-9(5-7)16-6-17(10(8)18)4-3-11(13,14)15/h1-2,5-6H,3-4H2.
What are the key properties of 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one?
7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one has a molecular weight of 321.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one is sourced from PubChem (CID 78961139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).