8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one

C16H17F3N2O2 — CID 169155117

IUPAC8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(C(C)(C)C(F)(F)F)nc12
InChIInChI=1S/C16H17F3N2O2/c1-8-6-10(9(2)22)12-11(7-8)13(23)21(5)14(20-12)15(3,4)16(17,18)19/h6-7H,1-5H3
InChIKeyXKMCCLXZSCTNDU-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.28
Rot. Bonds2

About 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one

8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one (PubChem CID 169155117) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one
PubChem CID169155117
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(C(C)(C)C(F)(F)F)nc12
InChIInChI=1S/C16H17F3N2O2/c1-8-6-10(9(2)22)12-11(7-8)13(23)21(5)14(20-12)15(3,4)16(17,18)19/h6-7H,1-5H3
InChIKeyXKMCCLXZSCTNDU-UHFFFAOYSA-N
XLogP3.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one?
The IUPAC name of 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one (CID 169155117) is 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one.
What is the SMILES notation for 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one?
The canonical SMILES for 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one is CC(=O)c1cc(C)cc2c(=O)n(C)c(C(C)(C)C(F)(F)F)nc12.
What is the InChIKey of 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one?
The InChIKey is XKMCCLXZSCTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-8-6-10(9(2)22)12-11(7-8)13(23)21(5)14(20-12)15(3,4)16(17,18)19/h6-7H,1-5H3.
What are the key properties of 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one?
8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one has a molecular weight of 326.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3,6-dimethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-4-one is sourced from PubChem (CID 169155117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).