N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide

C11H9F3N2OS — CID 99833367

IUPACN-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc2sncc2c1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)4-3-10(17)16-8-1-2-9-7(5-8)6-15-18-9/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyJOJZVNCFXAXCLF-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.58
Rot. Bonds3

About N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide

N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide (PubChem CID 99833367) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide
PubChem CID99833367
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc2sncc2c1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)4-3-10(17)16-8-1-2-9-7(5-8)6-15-18-9/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyJOJZVNCFXAXCLF-UHFFFAOYSA-N
XLogP3.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide (CID 99833367) is N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)Nc1ccc2sncc2c1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide?
The InChIKey is JOJZVNCFXAXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)4-3-10(17)16-8-1-2-9-7(5-8)6-15-18-9/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide?
N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide has a molecular weight of 274.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 99833367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).