3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid

C15H8BrFN2O2 — CID 86732706

IUPAC3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C15H8BrFN2O2/c16-10-1-2-13-12(6-10)14(19-7-18-13)8-3-9(15(20)21)5-11(17)4-8/h1-7H,(H,20,21)
InChIKeyPPZKSSNSCQQZOT-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.90
Rot. Bonds2

About 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid

3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid (PubChem CID 86732706) has the molecular formula C15H8BrFN2O2 and a molecular weight of 347.14 g/mol. Its IUPAC name is 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid
PubChem CID86732706
Molecular FormulaC15H8BrFN2O2
Molecular Weight347.14 g/mol
Exact Mass345.98
IUPAC Name3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C15H8BrFN2O2/c16-10-1-2-13-12(6-10)14(19-7-18-13)8-3-9(15(20)21)5-11(17)4-8/h1-7H,(H,20,21)
InChIKeyPPZKSSNSCQQZOT-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid 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-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid (CID 86732706) is 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2ncnc3ccc(Br)cc23)c1.
What is the InChIKey of 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid?
The InChIKey is PPZKSSNSCQQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN2O2/c16-10-1-2-13-12(6-10)14(19-7-18-13)8-3-9(15(20)21)5-11(17)4-8/h1-7H,(H,20,21).
What are the key properties of 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid?
3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid has a molecular weight of 347.14 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 86732706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).