Benzothiazole, 2-(3,3,3-trifluoro-2-(trifluoromethyl)-1-propenyl)-

HCID 57786

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Basic information

CAS: 100333-44-6
Standard SMILES: FC(F)(F)C(=Cc1nc2ccccc2s1)C(F)(F)F
InChIKey: PDKKHDDGXFZCFZ-UHFFFAOYSA-N
Molecular formula: C11H5F6NS
Average molar mass: 297.22 g/mol
Monoisotopic mass: 297.00468931

Names & identifiers

Preferred name: Benzothiazole, 2-(3,3,3-trifluoro-2-(trifluoromethyl)-1-propenyl)-
IUPAC: 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-benzothiazole

Names & synonyms

100333-44-6BENZOTHIAZOLE, 2-(3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)-1-PROPENYL)-DTXSID901431772-(3,3,3-Trifluoro-2-(trifluoromethyl)-1-propene-1-yl)-benzothiazoleRefChem:328184DTXCID8065668NSC1686292-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-en-1-yl]-1,3-benzothiazoleCHEMBL574674NSC-1686292-(3,3,3-Trifluoro-2-(trifluoromethyl)-1-propenyl)benzothiazoleBenzothiazole, 2-[3,3,3-trifluoro-2-(trifluoromethyl)-1-propen-1-yl]-

Database identifiers

CAS: 100333-44-6
PubChem CID: 57786
DTXSID: DTXSID90143177
ChEMBL: CHEMBL574674
Nikkaji: J67.781G

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 345

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