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

C11H16F3N3S — CID 62750010

IUPAC2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C11H16F3N3S/c1-2-17(6-11(12,13)14)10-16-8-5-3-4-7(15)9(8)18-10/h7H,2-6,15H2,1H3
InChIKeyLBUJSAWYVKKEHU-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.87
Rot. Bonds3

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

2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62750010) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62750010
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C11H16F3N3S/c1-2-17(6-11(12,13)14)10-16-8-5-3-4-7(15)9(8)18-10/h7H,2-6,15H2,1H3
InChIKeyLBUJSAWYVKKEHU-UHFFFAOYSA-N
XLogP2.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62750010) is 2-N-ethyl-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-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCN(CC(F)(F)F)c1nc2c(s1)C(N)CCC2.
What is the InChIKey of 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is LBUJSAWYVKKEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-2-17(6-11(12,13)14)10-16-8-5-3-4-7(15)9(8)18-10/h7H,2-6,15H2,1H3.
What are the key properties of 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 279.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).