N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

C13H18F3N3O — CID 103476669

IUPACN-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESCNCC1CCc2nc(COCC(F)(F)F)ncc2C1
InChIInChI=1S/C13H18F3N3O/c1-17-5-9-2-3-11-10(4-9)6-18-12(19-11)7-20-8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3
InChIKeyHMOOKAAUXOUCIU-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.88
Rot. Bonds5

About N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (PubChem CID 103476669) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
PubChem CID103476669
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESCNCC1CCc2nc(COCC(F)(F)F)ncc2C1
InChIInChI=1S/C13H18F3N3O/c1-17-5-9-2-3-11-10(4-9)6-18-12(19-11)7-20-8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3
InChIKeyHMOOKAAUXOUCIU-UHFFFAOYSA-N
XLogP1.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (CID 103476669) is N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is CNCC1CCc2nc(COCC(F)(F)F)ncc2C1.
What is the InChIKey of N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The InChIKey is HMOOKAAUXOUCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-5-9-2-3-11-10(4-9)6-18-12(19-11)7-20-8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3.
What are the key properties of N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine has a molecular weight of 289.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is sourced from PubChem (CID 103476669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).