2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one

C14H15F3N2O2 — CID 137232996

IUPAC2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
SMILESCC(C)(C)Cc1nc2ccc(OC(F)(F)F)cc2c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O2/c1-13(2,3)7-11-18-10-5-4-8(21-14(15,16)17)6-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20)
InChIKeyJZHBLMRJQHOCFV-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.41
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one

2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one (PubChem CID 137232996) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
PubChem CID137232996
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
SMILESCC(C)(C)Cc1nc2ccc(OC(F)(F)F)cc2c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O2/c1-13(2,3)7-11-18-10-5-4-8(21-14(15,16)17)6-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20)
InChIKeyJZHBLMRJQHOCFV-UHFFFAOYSA-N
XLogP3.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one (CID 137232996) is 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one is CC(C)(C)Cc1nc2ccc(OC(F)(F)F)cc2c(=O)[nH]1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one?
The InChIKey is JZHBLMRJQHOCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-13(2,3)7-11-18-10-5-4-8(21-14(15,16)17)6-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one?
2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one has a molecular weight of 300.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one is sourced from PubChem (CID 137232996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).