2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C9H11F3N2S — CID 62079319

IUPAC2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(CC(F)(F)F)sc21
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)4-7-14-6-3-1-2-5(13)8(6)15-7/h5H,1-4,13H2
InChIKeyLFOJWTHWULIXLL-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.58
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62079319) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62079319
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(CC(F)(F)F)sc21
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)4-7-14-6-3-1-2-5(13)8(6)15-7/h5H,1-4,13H2
InChIKeyLFOJWTHWULIXLL-UHFFFAOYSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62079319) is 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(CC(F)(F)F)sc21.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is LFOJWTHWULIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c10-9(11,12)4-7-14-6-3-1-2-5(13)8(6)15-7/h5H,1-4,13H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 236.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62079319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).