6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine

C8H4F3N3O3S — CID 67896822

IUPAC6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine
SMILESNc1cc2nc(OC(F)(F)F)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3N3O3S/c9-8(10,11)17-7-13-4-1-3(12)5(14(15)16)2-6(4)18-7/h1-2H,12H2
InChIKeyYIYOIXPMMHAWBI-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.69
Rot. Bonds2

About 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine

6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine (PubChem CID 67896822) has the molecular formula C8H4F3N3O3S and a molecular weight of 279.20 g/mol. Its IUPAC name is 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine
PubChem CID67896822
Molecular FormulaC8H4F3N3O3S
Molecular Weight279.20 g/mol
Exact Mass278.99
IUPAC Name6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine
SMILESNc1cc2nc(OC(F)(F)F)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3N3O3S/c9-8(10,11)17-7-13-4-1-3(12)5(14(15)16)2-6(4)18-7/h1-2H,12H2
InChIKeyYIYOIXPMMHAWBI-UHFFFAOYSA-N
XLogP2.69
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine?
The IUPAC name of 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine (CID 67896822) is 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine?
The canonical SMILES for 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine is Nc1cc2nc(OC(F)(F)F)sc2cc1[N+](=O)[O-].
What is the InChIKey of 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine?
The InChIKey is YIYOIXPMMHAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O3S/c9-8(10,11)17-7-13-4-1-3(12)5(14(15)16)2-6(4)18-7/h1-2H,12H2.
What are the key properties of 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine?
6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine has a molecular weight of 279.20 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(trifluoromethoxy)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 67896822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).