5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one

C15H11F3N2O — CID 134217386

IUPAC5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one
SMILESO=C1NC(C(F)(F)F)=NC2C=CC=C(c3ccccc3)C12
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)14-19-11-8-4-7-10(12(11)13(21)20-14)9-5-2-1-3-6-9/h1-8,11-12H,(H,19,20,21)
InChIKeySRKDRGCPBVASMG-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.72
Rot. Bonds1

About 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one

5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one (PubChem CID 134217386) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one
PubChem CID134217386
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one
SMILESO=C1NC(C(F)(F)F)=NC2C=CC=C(c3ccccc3)C12
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)14-19-11-8-4-7-10(12(11)13(21)20-14)9-5-2-1-3-6-9/h1-8,11-12H,(H,19,20,21)
InChIKeySRKDRGCPBVASMG-UHFFFAOYSA-N
XLogP2.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one?
The IUPAC name of 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one (CID 134217386) is 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one.
What is the SMILES notation for 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one?
The canonical SMILES for 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one is O=C1NC(C(F)(F)F)=NC2C=CC=C(c3ccccc3)C12.
What is the InChIKey of 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one?
The InChIKey is SRKDRGCPBVASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-15(17,18)14-19-11-8-4-7-10(12(11)13(21)20-14)9-5-2-1-3-6-9/h1-8,11-12H,(H,19,20,21).
What are the key properties of 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one?
5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one has a molecular weight of 292.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one is sourced from PubChem (CID 134217386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).