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

C17H22F2N2O — CID 90250785

IUPAC2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one
SMILESCC(C)(C)c1nc2c(C(F)F)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C17H22F2N2O/c1-16(2,3)15-20-12-10(13(18)19)8-7-9-11(12)14(22)21(15)17(4,5)6/h7-9,13H,1-6H3
InChIKeyUAHJDLXWCBCGRR-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.39
Rot. Bonds1

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

2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one (PubChem CID 90250785) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one
PubChem CID90250785
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one
SMILESCC(C)(C)c1nc2c(C(F)F)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C17H22F2N2O/c1-16(2,3)15-20-12-10(13(18)19)8-7-9-11(12)14(22)21(15)17(4,5)6/h7-9,13H,1-6H3
InChIKeyUAHJDLXWCBCGRR-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.39
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-(difluoromethyl)quinazolin-4-one?
The IUPAC name of 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one (CID 90250785) is 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one?
The canonical SMILES for 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one is CC(C)(C)c1nc2c(C(F)F)cccc2c(=O)n1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one?
The InChIKey is UAHJDLXWCBCGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-16(2,3)15-20-12-10(13(18)19)8-7-9-11(12)14(22)21(15)17(4,5)6/h7-9,13H,1-6H3.
What are the key properties of 2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one?
2,3-ditert-butyl-8-(difluoromethyl)quinazolin-4-one has a molecular weight of 308.37 g/mol, XLogP of 4.39, 1 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-(difluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90250785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).