5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine

C9H7F3N2OS — CID 43451465

IUPAC5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(OCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C9H7F3N2OS/c10-9(11,12)3-15-5-1-2-6-8(7(5)13)14-4-16-6/h1-2,4H,3,13H2
InChIKeyMVGOCQDOTVVRLY-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.82
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine

5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine (PubChem CID 43451465) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine
PubChem CID43451465
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(OCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C9H7F3N2OS/c10-9(11,12)3-15-5-1-2-6-8(7(5)13)14-4-16-6/h1-2,4H,3,13H2
InChIKeyMVGOCQDOTVVRLY-UHFFFAOYSA-N
XLogP2.82
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.82
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-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine (CID 43451465) is 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine is Nc1c(OCC(F)(F)F)ccc2scnc12.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine?
The InChIKey is MVGOCQDOTVVRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c10-9(11,12)3-15-5-1-2-6-8(7(5)13)14-4-16-6/h1-2,4H,3,13H2.
What are the key properties of 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine?
5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine has a molecular weight of 248.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).