2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one

C15H7BrClF3N2O — CID 137108927

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C15H7BrClF3N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23)
InChIKeyXMKIXEWKZBLGPD-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.02
Rot. Bonds1

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one (PubChem CID 137108927) has the molecular formula C15H7BrClF3N2O and a molecular weight of 403.59 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one
PubChem CID137108927
Molecular FormulaC15H7BrClF3N2O
Molecular Weight403.59 g/mol
Exact Mass401.94
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12
InChIInChI=1S/C15H7BrClF3N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23)
InChIKeyXMKIXEWKZBLGPD-UHFFFAOYSA-N
XLogP5.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(3-chlorophenyl)-3-hydroxy-4(3H)-quinazolinone
CID 1471100
8-Chloro-2-(trifluoromethyl)quinazolin-4(3H)-one
CID 136344307
6-bromo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135579831
2-[2-chloro-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597698
6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one
CID 136993072
6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one
CID 136993077
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
CID 137108929
2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108931
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one
CID 137108934
8-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137108935
2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one
CID 137108947
7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108949

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one (CID 137108927) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(Cl)cccc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one?
The InChIKey is XMKIXEWKZBLGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClF3N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one has a molecular weight of 403.59 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 137108927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).