7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one

C9H3BrF4N2O — CID 164904644

IUPAC7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C9H3BrF4N2O/c10-5-4(9(12,13)14)1-3-7(6(5)11)15-2-16-8(3)17/h1-2H,(H,15,16,17)
InChIKeyWTHPWPRHGPRLSD-UHFFFAOYSA-N
MW311.03 g/mol
LogP2.84
Rot. Bonds

About 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one

7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 164904644) has the molecular formula C9H3BrF4N2O and a molecular weight of 311.03 g/mol. Its IUPAC name is 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID164904644
Molecular FormulaC9H3BrF4N2O
Molecular Weight311.03 g/mol
Exact Mass309.94
IUPAC Name7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C9H3BrF4N2O/c10-5-4(9(12,13)14)1-3-7(6(5)11)15-2-16-8(3)17/h1-2H,(H,15,16,17)
InChIKeyWTHPWPRHGPRLSD-UHFFFAOYSA-N
XLogP2.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.03
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 164904644) is 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]cnc2c(F)c(Br)c(C(F)(F)F)cc12.
What is the InChIKey of 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is WTHPWPRHGPRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF4N2O/c10-5-4(9(12,13)14)1-3-7(6(5)11)15-2-16-8(3)17/h1-2H,(H,15,16,17).
What are the key properties of 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one?
7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 311.03 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 164904644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).