2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine

C11H11F3N2O2S2 — CID 115517934

IUPAC2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCCC(F)(F)F)sc2c1
InChIInChI=1S/C11H11F3N2O2S2/c12-11(13,14)4-1-5-20(17,18)10-16-8-3-2-7(15)6-9(8)19-10/h2-3,6H,1,4-5,15H2
InChIKeyCBPPXYDSBXOQBP-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.99
Rot. Bonds4

About 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine

2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine (PubChem CID 115517934) has the molecular formula C11H11F3N2O2S2 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
PubChem CID115517934
Molecular FormulaC11H11F3N2O2S2
Molecular Weight324.35 g/mol
Exact Mass324.02
IUPAC Name2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCCC(F)(F)F)sc2c1
InChIInChI=1S/C11H11F3N2O2S2/c12-11(13,14)4-1-5-20(17,18)10-16-8-3-2-7(15)6-9(8)19-10/h2-3,6H,1,4-5,15H2
InChIKeyCBPPXYDSBXOQBP-UHFFFAOYSA-N
XLogP2.99
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine (CID 115517934) is 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)(=O)CCCC(F)(F)F)sc2c1.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine?
The InChIKey is CBPPXYDSBXOQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S2/c12-11(13,14)4-1-5-20(17,18)10-16-8-3-2-7(15)6-9(8)19-10/h2-3,6H,1,4-5,15H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine?
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine has a molecular weight of 324.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115517934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).