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

C9H8F3NS — CID 149126078

IUPAC2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=NC2CC(C(F)(F)F)=CC=C2S1
InChIInChI=1S/C9H8F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-3,7H,4H2,1H3
InChIKeyRAXWCKHLFZKSPO-UHFFFAOYSA-N
MW219.23 g/mol
LogP3.30
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole

2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole (PubChem CID 149126078) has the molecular formula C9H8F3NS and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
PubChem CID149126078
Molecular FormulaC9H8F3NS
Molecular Weight219.23 g/mol
Exact Mass219.03
IUPAC Name2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=NC2CC(C(F)(F)F)=CC=C2S1
InChIInChI=1S/C9H8F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-3,7H,4H2,1H3
InChIKeyRAXWCKHLFZKSPO-UHFFFAOYSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole (CID 149126078) is 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole is CC1=NC2CC(C(F)(F)F)=CC=C2S1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is RAXWCKHLFZKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-3,7H,4H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole?
2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 219.23 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 149126078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).