2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C13H20F3N3S — CID 62752681

IUPAC2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21
InChIInChI=1S/C13H20F3N3S/c1-3-17-9-6-5-7-10-11(9)20-12(18-10)19(4-2)8-13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyFHTGEYAPVKZRLS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.52
Rot. Bonds5

About 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62752681) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62752681
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21
InChIInChI=1S/C13H20F3N3S/c1-3-17-9-6-5-7-10-11(9)20-12(18-10)19(4-2)8-13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyFHTGEYAPVKZRLS-UHFFFAOYSA-N
XLogP3.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine 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 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62752681) is 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21.
What is the InChIKey of 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is FHTGEYAPVKZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-3-17-9-6-5-7-10-11(9)20-12(18-10)19(4-2)8-13(14,15)16/h9,17H,3-8H2,1-2H3.
What are the key properties of 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 307.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-diethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62752681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).