5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine

C10H9F4N3S — CID 114169082

IUPAC5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCC(F)(F)C(F)F)ccc2scnc12
InChIInChI=1S/C10H9F4N3S/c11-9(12)10(13,14)3-16-5-1-2-6-8(7(5)15)17-4-18-6/h1-2,4,9,16H,3,15H2
InChIKeyRRWIQLUTCSKDHI-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.19
Rot. Bonds4

About 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine

5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 114169082) has the molecular formula C10H9F4N3S and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine
PubChem CID114169082
Molecular FormulaC10H9F4N3S
Molecular Weight279.26 g/mol
Exact Mass279.05
IUPAC Name5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCC(F)(F)C(F)F)ccc2scnc12
InChIInChI=1S/C10H9F4N3S/c11-9(12)10(13,14)3-16-5-1-2-6-8(7(5)15)17-4-18-6/h1-2,4,9,16H,3,15H2
InChIKeyRRWIQLUTCSKDHI-UHFFFAOYSA-N
XLogP3.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine (CID 114169082) is 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine is Nc1c(NCC(F)(F)C(F)F)ccc2scnc12.
What is the InChIKey of 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is RRWIQLUTCSKDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3S/c11-9(12)10(13,14)3-16-5-1-2-6-8(7(5)15)17-4-18-6/h1-2,4,9,16H,3,15H2.
What are the key properties of 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 279.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 114169082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).