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

C13H19F3N2OS — CID 103150119

IUPACN-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C13H19F3N2OS/c1-2-17-9-4-3-5-10-12(9)20-11(18-10)6-7-19-8-13(14,15)16/h9,17H,2-8H2,1H3
InChIKeyPWYNYPFXGXGCQK-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.25
Rot. Bonds6

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

N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103150119) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103150119
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC NameN-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C13H19F3N2OS/c1-2-17-9-4-3-5-10-12(9)20-11(18-10)6-7-19-8-13(14,15)16/h9,17H,2-8H2,1H3
InChIKeyPWYNYPFXGXGCQK-UHFFFAOYSA-N
XLogP3.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.25
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-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103150119) is N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(CCOCC(F)(F)F)sc21.
What is the InChIKey of N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is PWYNYPFXGXGCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-2-17-9-4-3-5-10-12(9)20-11(18-10)6-7-19-8-13(14,15)16/h9,17H,2-8H2,1H3.
What are the key properties of N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 308.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103150119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).