2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C11H14F4N2OS — CID 103476032

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C11H14F4N2OS/c12-10(13)11(14,15)5-18-4-8-17-7-3-1-2-6(16)9(7)19-8/h6,10H,1-5,16H2
InChIKeyCPBUBQOZZGFIEL-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.90
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103476032) has the molecular formula C11H14F4N2OS and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103476032
Molecular FormulaC11H14F4N2OS
Molecular Weight298.31 g/mol
Exact Mass298.08
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C11H14F4N2OS/c12-10(13)11(14,15)5-18-4-8-17-7-3-1-2-6(16)9(7)19-8/h6,10H,1-5,16H2
InChIKeyCPBUBQOZZGFIEL-UHFFFAOYSA-N
XLogP2.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103476032) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(COCC(F)(F)C(F)F)sc21.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is CPBUBQOZZGFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2OS/c12-10(13)11(14,15)5-18-4-8-17-7-3-1-2-6(16)9(7)19-8/h6,10H,1-5,16H2.
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 298.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103476032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).