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

C16H9Br2F3N2O — CID 137108949

IUPAC7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1c(Br)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H9Br2F3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24)
InChIKeyHIBDNZKAANLCQW-UHFFFAOYSA-N
MW462.06 g/mol
LogP5.44
Rot. Bonds1

About 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one

7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 137108949) has the molecular formula C16H9Br2F3N2O and a molecular weight of 462.06 g/mol. Its IUPAC name is 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
PubChem CID137108949
Molecular FormulaC16H9Br2F3N2O
Molecular Weight462.06 g/mol
Exact Mass459.90
IUPAC Name7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1c(Br)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H9Br2F3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24)
InChIKeyHIBDNZKAANLCQW-UHFFFAOYSA-N
XLogP5.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one (CID 137108949) is 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one is Cc1c(Br)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is HIBDNZKAANLCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24).
What are the key properties of 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 462.06 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137108949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).