2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

C14H15F3N2O — CID 137233002

IUPAC2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)7-11-18-10-6-8(14(15,16)17)4-5-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20)
InChIKeyDWMMVHULQYQBME-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.53
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 137233002) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID137233002
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)7-11-18-10-6-8(14(15,16)17)4-5-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20)
InChIKeyDWMMVHULQYQBME-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
CID 137232996
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
CID 135753613
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 135938153
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136783614
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium
CID 135743790

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 137233002) is 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is CC(C)(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is DWMMVHULQYQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-13(2,3)7-11-18-10-6-8(14(15,16)17)4-5-9(10)12(20)19-11/h4-6H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 284.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 137233002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).