N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C12H17F3N2OS — CID 103150117

IUPACN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C12H17F3N2OS/c1-16-8-3-2-4-9-11(8)19-10(17-9)5-6-18-7-12(13,14)15/h8,16H,2-7H2,1H3
InChIKeyKVTONQWMXPIBTQ-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.86
Rot. Bonds5

About N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103150117) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103150117
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC NameN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C12H17F3N2OS/c1-16-8-3-2-4-9-11(8)19-10(17-9)5-6-18-7-12(13,14)15/h8,16H,2-7H2,1H3
InChIKeyKVTONQWMXPIBTQ-UHFFFAOYSA-N
XLogP2.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103150117) is N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(CCOCC(F)(F)F)sc21.
What is the InChIKey of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is KVTONQWMXPIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-16-8-3-2-4-9-11(8)19-10(17-9)5-6-18-7-12(13,14)15/h8,16H,2-7H2,1H3.
What are the key properties of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 294.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103150117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).