2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one

C17H15F3N2O — CID 594988

IUPAC2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
SMILESCC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O/c1-16(2)21-14-9-4-3-8-13(14)15(23)22(16)12-7-5-6-11(10-12)17(18,19)20/h3-10,21H,1-2H3
InChIKeyXTCKOYSVKVGNSZ-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.51
Rot. Bonds1

About 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one

2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one (PubChem CID 594988) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
PubChem CID594988
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
SMILESCC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O/c1-16(2)21-14-9-4-3-8-13(14)15(23)22(16)12-7-5-6-11(10-12)17(18,19)20/h3-10,21H,1-2H3
InChIKeyXTCKOYSVKVGNSZ-UHFFFAOYSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one (CID 594988) is 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one is CC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The InChIKey is XTCKOYSVKVGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-16(2)21-14-9-4-3-8-13(14)15(23)22(16)12-7-5-6-11(10-12)17(18,19)20/h3-10,21H,1-2H3.
What are the key properties of 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one has a molecular weight of 320.31 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 594988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).