6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine

C16H23FN2S — CID 107817006

IUPAC6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H23FN2S/c1-12(2)7-5-3-4-6-10-18-16-19-14-9-8-13(17)11-15(14)20-16/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyBTQMOQJXEJQKIM-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.45
Rot. Bonds8

About 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine

6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine (PubChem CID 107817006) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
PubChem CID107817006
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H23FN2S/c1-12(2)7-5-3-4-6-10-18-16-19-14-9-8-13(17)11-15(14)20-16/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyBTQMOQJXEJQKIM-UHFFFAOYSA-N
XLogP5.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.45
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

N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 79143470
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886
6-fluoro-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79143888
N-(2,3-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144067
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
6-fluoro-N-(2-methylbutyl)-1,3-benzothiazol-2-amine
CID 79143974
6-fluoro-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 79144140
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 103462904

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine (CID 107817006) is 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine is CC(C)CCCCCCNc1nc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The InChIKey is BTQMOQJXEJQKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-12(2)7-5-3-4-6-10-18-16-19-14-9-8-13(17)11-15(14)20-16/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine has a molecular weight of 294.44 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107817006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).