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

C11H15F3N2OS — CID 103150142

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(CCOCC(F)(F)F)nc21
InChIInChI=1S/C11H15F3N2OS/c12-11(13,14)6-17-5-4-9-16-10-7(15)2-1-3-8(10)18-9/h7H,1-6,15H2
InChIKeyVVXFABWBQGMVNK-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.60
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 103150142) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID103150142
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(CCOCC(F)(F)F)nc21
InChIInChI=1S/C11H15F3N2OS/c12-11(13,14)6-17-5-4-9-16-10-7(15)2-1-3-8(10)18-9/h7H,1-6,15H2
InChIKeyVVXFABWBQGMVNK-UHFFFAOYSA-N
XLogP2.60
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.60
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 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 103150142) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(CCOCC(F)(F)F)nc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is VVXFABWBQGMVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c12-11(13,14)6-17-5-4-9-16-10-7(15)2-1-3-8(10)18-9/h7H,1-6,15H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 280.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 103150142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).