8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C10H6BrF3N2O — CID 90003883

IUPAC8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2cccc(Br)c2ncn1CC(F)(F)F
InChIInChI=1S/C10H6BrF3N2O/c11-7-3-1-2-6-8(7)15-5-16(9(6)17)4-10(12,13)14/h1-3,5H,4H2
InChIKeyLZBNLSPDJMVUQP-UHFFFAOYSA-N
MW307.07 g/mol
LogP2.72
Rot. Bonds1

About 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one

8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 90003883) has the molecular formula C10H6BrF3N2O and a molecular weight of 307.07 g/mol. Its IUPAC name is 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID90003883
Molecular FormulaC10H6BrF3N2O
Molecular Weight307.07 g/mol
Exact Mass305.96
IUPAC Name8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2cccc(Br)c2ncn1CC(F)(F)F
InChIInChI=1S/C10H6BrF3N2O/c11-7-3-1-2-6-8(7)15-5-16(9(6)17)4-10(12,13)14/h1-3,5H,4H2
InChIKeyLZBNLSPDJMVUQP-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 90003883) is 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2cccc(Br)c2ncn1CC(F)(F)F.
What is the InChIKey of 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is LZBNLSPDJMVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O/c11-7-3-1-2-6-8(7)15-5-16(9(6)17)4-10(12,13)14/h1-3,5H,4H2.
What are the key properties of 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 307.07 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 90003883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).