2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one

C9H6F3N3O — CID 72739866

IUPAC2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESNC1=NC(=O)C2C(C(F)(F)F)=CC=CC2=N1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)4-2-1-3-5-6(4)7(16)15-8(13)14-5/h1-3,6H,(H2,13,15,16)
InChIKeyHNCLZSBSGUSGAT-UHFFFAOYSA-N
MW229.16 g/mol
LogP0.96
Rot. Bonds

About 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one

2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one (PubChem CID 72739866) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
PubChem CID72739866
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESNC1=NC(=O)C2C(C(F)(F)F)=CC=CC2=N1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)4-2-1-3-5-6(4)7(16)15-8(13)14-5/h1-3,6H,(H2,13,15,16)
InChIKeyHNCLZSBSGUSGAT-UHFFFAOYSA-N
XLogP0.96
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-fluoro-4aH-quinazolin-4-one
CID 77520033

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one (CID 72739866) is 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one is NC1=NC(=O)C2C(C(F)(F)F)=CC=CC2=N1.
What is the InChIKey of 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one?
The InChIKey is HNCLZSBSGUSGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)4-2-1-3-5-6(4)7(16)15-8(13)14-5/h1-3,6H,(H2,13,15,16).
What are the key properties of 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one?
2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one has a molecular weight of 229.16 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 72739866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).