5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine

C12H14F3N3S — CID 55007041

IUPAC5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCCN(CC(F)(F)F)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14F3N3S/c1-3-18(6-12(13,14)15)10-5-9-11(4-8(10)16)19-7(2)17-9/h4-5H,3,6,16H2,1-2H3
InChIKeyLANJQHBNQKGLBG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.58
Rot. Bonds3

About 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine

5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 55007041) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
PubChem CID55007041
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCCN(CC(F)(F)F)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14F3N3S/c1-3-18(6-12(13,14)15)10-5-9-11(4-8(10)16)19-7(2)17-9/h4-5H,3,6,16H2,1-2H3
InChIKeyLANJQHBNQKGLBG-UHFFFAOYSA-N
XLogP3.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (CID 55007041) is 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is CCN(CC(F)(F)F)c1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is LANJQHBNQKGLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-3-18(6-12(13,14)15)10-5-9-11(4-8(10)16)19-7(2)17-9/h4-5H,3,6,16H2,1-2H3.
What are the key properties of 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 289.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 55007041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).