3-methyl-5-(trifluoromethyl)-1,2-benzothiazole

C9H6F3NS — CID 90163020

IUPAC3-methyl-5-(trifluoromethyl)-1,2-benzothiazole
SMILESCc1nsc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C9H6F3NS/c1-5-7-4-6(9(10,11)12)2-3-8(7)14-13-5/h2-4H,1H3
InChIKeyYBEGFMJEXTWTAD-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.62
Rot. Bonds

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

3-methyl-5-(trifluoromethyl)-1,2-benzothiazole (PubChem CID 90163020) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1,2-benzothiazole
PubChem CID90163020
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name3-methyl-5-(trifluoromethyl)-1,2-benzothiazole
SMILESCc1nsc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C9H6F3NS/c1-5-7-4-6(9(10,11)12)2-3-8(7)14-13-5/h2-4H,1H3
InChIKeyYBEGFMJEXTWTAD-UHFFFAOYSA-N
XLogP3.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole (CID 90163020) is 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole is Cc1nsc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole?
The InChIKey is YBEGFMJEXTWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NS/c1-5-7-4-6(9(10,11)12)2-3-8(7)14-13-5/h2-4H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole?
3-methyl-5-(trifluoromethyl)-1,2-benzothiazole has a molecular weight of 217.22 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1,2-benzothiazole is sourced from PubChem (CID 90163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).