4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one

C13H13F3N2O — CID 20750365

IUPAC4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C13H13F3N2O/c1-12(2,3)10-7-5-4-6-8(13(14,15)16)9(7)17-11(19)18-10/h4-6H,1-3H3,(H,17,18,19)
InChIKeyBROIRQKDGWLWRR-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.24
Rot. Bonds

About 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one

4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 20750365) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID20750365
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C13H13F3N2O/c1-12(2,3)10-7-5-4-6-8(13(14,15)16)9(7)17-11(19)18-10/h4-6H,1-3H3,(H,17,18,19)
InChIKeyBROIRQKDGWLWRR-UHFFFAOYSA-N
XLogP3.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one (CID 20750365) is 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one is CC(C)(C)c1[nH]c(=O)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is BROIRQKDGWLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-12(2,3)10-7-5-4-6-8(13(14,15)16)9(7)17-11(19)18-10/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one?
4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 270.25 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 20750365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).