1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine

C16H15FN2S — CID 174442420

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H15FN2S/c1-10-2-4-11(5-3-10)8-13(18)16-19-14-7-6-12(17)9-15(14)20-16/h2-7,9,13H,8,18H2,1H3
InChIKeyDQQAXUGTOQWDRB-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.99
Rot. Bonds3

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine

1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine (PubChem CID 174442420) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine
PubChem CID174442420
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H15FN2S/c1-10-2-4-11(5-3-10)8-13(18)16-19-14-7-6-12(17)9-15(14)20-16/h2-7,9,13H,8,18H2,1H3
InChIKeyDQQAXUGTOQWDRB-UHFFFAOYSA-N
XLogP3.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine (CID 174442420) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine is Cc1ccc(CC(N)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine?
The InChIKey is DQQAXUGTOQWDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c1-10-2-4-11(5-3-10)8-13(18)16-19-14-7-6-12(17)9-15(14)20-16/h2-7,9,13H,8,18H2,1H3.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine?
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 174442420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).