5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine

C12H14F3N3S — CID 115515505

IUPAC5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCCCCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)5-1-2-6-17-8-3-4-9-11(10(8)16)18-7-19-9/h3-4,7,17H,1-2,5-6,16H2
InChIKeyYJDQGUAWMQUFDV-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.02
Rot. Bonds5

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

5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 115515505) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
PubChem CID115515505
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NCCCCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)5-1-2-6-17-8-3-4-9-11(10(8)16)18-7-19-9/h3-4,7,17H,1-2,5-6,16H2
InChIKeyYJDQGUAWMQUFDV-UHFFFAOYSA-N
XLogP4.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine (CID 115515505) is 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine is Nc1c(NCCCCC(F)(F)F)ccc2scnc12.
What is the InChIKey of 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is YJDQGUAWMQUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c13-12(14,15)5-1-2-6-17-8-3-4-9-11(10(8)16)18-7-19-9/h3-4,7,17H,1-2,5-6,16H2.
What are the key properties of 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine?
5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 289.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 115515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).