2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one

C17H21F3N2O — CID 90250786

IUPAC2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C17H21F3N2O/c1-15(2,3)14-21-12-10(13(23)22(14)16(4,5)6)8-7-9-11(12)17(18,19)20/h7-9H,1-6H3
InChIKeyHJDBPWVEEUUMJJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.47
Rot. Bonds

About 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one

2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 90250786) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one
PubChem CID90250786
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C17H21F3N2O/c1-15(2,3)14-21-12-10(13(23)22(14)16(4,5)6)8-7-9-11(12)17(18,19)20/h7-9H,1-6H3
InChIKeyHJDBPWVEEUUMJJ-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one (CID 90250786) is 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one is CC(C)(C)c1nc2c(C(F)(F)F)cccc2c(=O)n1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is HJDBPWVEEUUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-15(2,3)14-21-12-10(13(23)22(14)16(4,5)6)8-7-9-11(12)17(18,19)20/h7-9H,1-6H3.
What are the key properties of 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one?
2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 326.36 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90250786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).