3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one

C10H9F3N2OS — CID 84638756

IUPAC3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESNCCn1c(=O)sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)6-1-2-7-8(5-6)17-9(16)15(7)4-3-14/h1-2,5H,3-4,14H2
InChIKeyDIQXDLINPYOQKK-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.04
Rot. Bonds2

About 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one

3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one (PubChem CID 84638756) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one
PubChem CID84638756
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESNCCn1c(=O)sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)6-1-2-7-8(5-6)17-9(16)15(7)4-3-14/h1-2,5H,3-4,14H2
InChIKeyDIQXDLINPYOQKK-UHFFFAOYSA-N
XLogP2.04
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one (CID 84638756) is 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one is NCCn1c(=O)sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one?
The InChIKey is DIQXDLINPYOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c11-10(12,13)6-1-2-7-8(5-6)17-9(16)15(7)4-3-14/h1-2,5H,3-4,14H2.
What are the key properties of 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one?
3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one has a molecular weight of 262.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 84638756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).