2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine

C11H11F3N2S — CID 79258011

IUPAC2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCc1ccc2sc(CNCC(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2S/c1-7-2-3-9-8(4-7)16-10(17-9)5-15-6-11(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyKIYKJHKSDWKDHJ-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.26
Rot. Bonds3

About 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine

2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine (PubChem CID 79258011) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
PubChem CID79258011
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCc1ccc2sc(CNCC(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2S/c1-7-2-3-9-8(4-7)16-10(17-9)5-15-6-11(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyKIYKJHKSDWKDHJ-UHFFFAOYSA-N
XLogP3.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine (CID 79258011) is 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine is Cc1ccc2sc(CNCC(F)(F)F)nc2c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The InChIKey is KIYKJHKSDWKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-7-2-3-9-8(4-7)16-10(17-9)5-15-6-11(12,13)14/h2-4,15H,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine has a molecular weight of 260.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 79258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).