5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine

C11H10BrF3N2S — CID 115520932

IUPAC5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H10BrF3N2S/c12-7-2-3-9-8(6-7)17-10(18-9)16-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyLQCODWGCXLFECO-UHFFFAOYSA-N
MW339.18 g/mol
LogP4.81
Rot. Bonds4

About 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine

5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine (PubChem CID 115520932) has the molecular formula C11H10BrF3N2S and a molecular weight of 339.18 g/mol. Its IUPAC name is 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
PubChem CID115520932
Molecular FormulaC11H10BrF3N2S
Molecular Weight339.18 g/mol
Exact Mass337.97
IUPAC Name5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H10BrF3N2S/c12-7-2-3-9-8(6-7)17-10(18-9)16-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyLQCODWGCXLFECO-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80585921
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
5-bromo-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 114186531

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine (CID 115520932) is 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine is FC(F)(F)CCCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine?
The InChIKey is LQCODWGCXLFECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2S/c12-7-2-3-9-8(6-7)17-10(18-9)16-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine has a molecular weight of 339.18 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 115520932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).