5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole

C8H6F3NS — CID 163851995

IUPAC5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
SMILESFC(F)(F)C1=CC=C2SC=NC2C1
InChIInChI=1S/C8H6F3NS/c9-8(10,11)5-1-2-7-6(3-5)12-4-13-7/h1-2,4,6H,3H2
InChIKeyOVDQPMFNIJERKJ-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.91
Rot. Bonds

About 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole

5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole (PubChem CID 163851995) has the molecular formula C8H6F3NS and a molecular weight of 205.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
PubChem CID163851995
Molecular FormulaC8H6F3NS
Molecular Weight205.20 g/mol
Exact Mass205.02
IUPAC Name5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
SMILESFC(F)(F)C1=CC=C2SC=NC2C1
InChIInChI=1S/C8H6F3NS/c9-8(10,11)5-1-2-7-6(3-5)12-4-13-7/h1-2,4,6H,3H2
InChIKeyOVDQPMFNIJERKJ-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
CID 149126078
3aH-cyclopenta[g][1,3]benzothiazole
CID 53653157
5,7-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495221
4,7-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495233
4,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495234
5-methyl-4-methylidene-3aH-1,3-benzothiazole
CID 90749721
6-Methyl-3a,4-dihydro-1,3-benzothiazole
CID 123577998
5-Methyl-3a,4-dihydro-1,3-benzothiazole
CID 141971939

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole (CID 163851995) is 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole is FC(F)(F)C1=CC=C2SC=NC2C1.
What is the InChIKey of 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is OVDQPMFNIJERKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NS/c9-8(10,11)5-1-2-7-6(3-5)12-4-13-7/h1-2,4,6H,3H2.
What are the key properties of 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 205.20 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 163851995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).