6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one

C12H12F3N3O2 — CID 61490842

IUPAC6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one
SMILESNc1ccc2ncn(CCOCC(F)(F)F)c(=O)c2c1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-4-3-18-7-17-10-2-1-8(16)5-9(10)11(18)19/h1-2,5,7H,3-4,6,16H2
InChIKeyBSZKGRIYKKSGPF-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.56
Rot. Bonds4

About 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one

6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one (PubChem CID 61490842) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one
PubChem CID61490842
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one
SMILESNc1ccc2ncn(CCOCC(F)(F)F)c(=O)c2c1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-4-3-18-7-17-10-2-1-8(16)5-9(10)11(18)19/h1-2,5,7H,3-4,6,16H2
InChIKeyBSZKGRIYKKSGPF-UHFFFAOYSA-N
XLogP1.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one?
The IUPAC name of 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one (CID 61490842) is 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one?
The canonical SMILES for 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one is Nc1ccc2ncn(CCOCC(F)(F)F)c(=O)c2c1.
What is the InChIKey of 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one?
The InChIKey is BSZKGRIYKKSGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)6-20-4-3-18-7-17-10-2-1-8(16)5-9(10)11(18)19/h1-2,5,7H,3-4,6,16H2.
What are the key properties of 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one?
6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one has a molecular weight of 287.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one is sourced from PubChem (CID 61490842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).