N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine

C12H9F3N2OS — CID 56960296

IUPACN-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H9F3N2OS/c1-2-5-16-7-11-17-9-4-3-8(6-10(9)19-11)18-12(13,14)15/h1,3-4,6,16H,5,7H2
InChIKeyLVQWEOGHWHPCCF-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.92
Rot. Bonds4

About N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine

N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine (PubChem CID 56960296) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
PubChem CID56960296
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC NameN-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H9F3N2OS/c1-2-5-16-7-11-17-9-4-3-8(6-10(9)19-11)18-12(13,14)15/h1,3-4,6,16H,5,7H2
InChIKeyLVQWEOGHWHPCCF-UHFFFAOYSA-N
XLogP2.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine (CID 56960296) is N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine?
The InChIKey is LVQWEOGHWHPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-2-5-16-7-11-17-9-4-3-8(6-10(9)19-11)18-12(13,14)15/h1,3-4,6,16H,5,7H2.
What are the key properties of N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine?
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine has a molecular weight of 286.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 56960296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).