2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine

C16H14F2N2S — CID 28515236

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
SMILESFc1cccc(F)c1CNCCc1nc2ccccc2s1
InChIInChI=1S/C16H14F2N2S/c17-12-4-3-5-13(18)11(12)10-19-9-8-16-20-14-6-1-2-7-15(14)21-16/h1-7,19H,8-10H2
InChIKeyZQLQVZCWMWEOLW-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.91
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine

2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine (PubChem CID 28515236) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
PubChem CID28515236
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
SMILESFc1cccc(F)c1CNCCc1nc2ccccc2s1
InChIInChI=1S/C16H14F2N2S/c17-12-4-3-5-13(18)11(12)10-19-9-8-16-20-14-6-1-2-7-15(14)21-16/h1-7,19H,8-10H2
InChIKeyZQLQVZCWMWEOLW-UHFFFAOYSA-N
XLogP3.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.91
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

2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43768179
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine (CID 28515236) is 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine is Fc1cccc(F)c1CNCCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine?
The InChIKey is ZQLQVZCWMWEOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-12-4-3-5-13(18)11(12)10-19-9-8-16-20-14-6-1-2-7-15(14)21-16/h1-7,19H,8-10H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine?
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine has a molecular weight of 304.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 28515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).