1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one

C11H9F3N2O — CID 68739259

IUPAC1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one
SMILESCC(n1c(=O)ncc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H9F3N2O/c1-7(11(12,13)14)16-9-5-3-2-4-8(9)6-15-10(16)17/h2-7H,1H3
InChIKeyZIMVAQJDKPBRHN-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.52
Rot. Bonds1

About 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one

1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one (PubChem CID 68739259) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one
PubChem CID68739259
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one
SMILESCC(n1c(=O)ncc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H9F3N2O/c1-7(11(12,13)14)16-9-5-3-2-4-8(9)6-15-10(16)17/h2-7H,1H3
InChIKeyZIMVAQJDKPBRHN-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one (CID 68739259) is 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one is CC(n1c(=O)ncc2ccccc21)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one?
The InChIKey is ZIMVAQJDKPBRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-7(11(12,13)14)16-9-5-3-2-4-8(9)6-15-10(16)17/h2-7H,1H3.
What are the key properties of 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one?
1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one has a molecular weight of 242.20 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropropan-2-yl)quinazolin-2-one is sourced from PubChem (CID 68739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).