6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C15H8BrF3N2O — CID 135579831

IUPAC6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C15H8BrF3N2O/c16-10-4-5-12-11(7-10)14(22)21-13(20-12)8-2-1-3-9(6-8)15(17,18)19/h1-7H,(H,20,21,22)
InChIKeyVYKFRAICZSDVKF-UHFFFAOYSA-N
MW369.14 g/mol
LogP4.37
Rot. Bonds1

About 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 135579831) has the molecular formula C15H8BrF3N2O and a molecular weight of 369.14 g/mol. Its IUPAC name is 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID135579831
Molecular FormulaC15H8BrF3N2O
Molecular Weight369.14 g/mol
Exact Mass367.98
IUPAC Name6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C15H8BrF3N2O/c16-10-4-5-12-11(7-10)14(22)21-13(20-12)8-2-1-3-9(6-8)15(17,18)19/h1-7H,(H,20,21,22)
InChIKeyVYKFRAICZSDVKF-UHFFFAOYSA-N
XLogP4.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 135579831) is 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is VYKFRAICZSDVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N2O/c16-10-4-5-12-11(7-10)14(22)21-13(20-12)8-2-1-3-9(6-8)15(17,18)19/h1-7H,(H,20,21,22).
What are the key properties of 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 369.14 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).