4-tert-butyl-6-fluoro-3H-quinazolin-2-one

C12H13FN2O — CID 59485453

IUPAC4-tert-butyl-6-fluoro-3H-quinazolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2ccc(F)cc12
InChIInChI=1S/C12H13FN2O/c1-12(2,3)10-8-6-7(13)4-5-9(8)14-11(16)15-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyOCBLTQDHJPETBO-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.36
Rot. Bonds

About 4-tert-butyl-6-fluoro-3H-quinazolin-2-one

4-tert-butyl-6-fluoro-3H-quinazolin-2-one (PubChem CID 59485453) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-tert-butyl-6-fluoro-3H-quinazolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-6-fluoro-3H-quinazolin-2-one
PubChem CID59485453
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name4-tert-butyl-6-fluoro-3H-quinazolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2ccc(F)cc12
InChIInChI=1S/C12H13FN2O/c1-12(2,3)10-8-6-7(13)4-5-9(8)14-11(16)15-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyOCBLTQDHJPETBO-UHFFFAOYSA-N
XLogP2.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-fluoro-3H-quinazolin-2-one?
The IUPAC name of 4-tert-butyl-6-fluoro-3H-quinazolin-2-one (CID 59485453) is 4-tert-butyl-6-fluoro-3H-quinazolin-2-one.
What is the SMILES notation for 4-tert-butyl-6-fluoro-3H-quinazolin-2-one?
The canonical SMILES for 4-tert-butyl-6-fluoro-3H-quinazolin-2-one is CC(C)(C)c1[nH]c(=O)nc2ccc(F)cc12.
What is the InChIKey of 4-tert-butyl-6-fluoro-3H-quinazolin-2-one?
The InChIKey is OCBLTQDHJPETBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-12(2,3)10-8-6-7(13)4-5-9(8)14-11(16)15-10/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 4-tert-butyl-6-fluoro-3H-quinazolin-2-one?
4-tert-butyl-6-fluoro-3H-quinazolin-2-one has a molecular weight of 220.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-fluoro-3H-quinazolin-2-one is sourced from PubChem (CID 59485453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).