4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one

C15H17F3N2O — CID 142227493

IUPAC4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CC(F)(F)CF)c2ccccc12
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)12-10-6-4-5-7-11(10)20(13(21)19-12)9-15(17,18)8-16/h4-7H,8-9H2,1-3H3
InChIKeyKMXWFDRPEGLNDK-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.30
Rot. Bonds3

About 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one

4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one (PubChem CID 142227493) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one
PubChem CID142227493
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CC(F)(F)CF)c2ccccc12
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)12-10-6-4-5-7-11(10)20(13(21)19-12)9-15(17,18)8-16/h4-7H,8-9H2,1-3H3
InChIKeyKMXWFDRPEGLNDK-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one?
The IUPAC name of 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one (CID 142227493) is 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one?
The canonical SMILES for 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one is CC(C)(C)c1nc(=O)n(CC(F)(F)CF)c2ccccc12.
What is the InChIKey of 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one?
The InChIKey is KMXWFDRPEGLNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(2,3)12-10-6-4-5-7-11(10)20(13(21)19-12)9-15(17,18)8-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one?
4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one has a molecular weight of 298.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2,3-trifluoropropyl)quinazolin-2-one is sourced from PubChem (CID 142227493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).