2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile

C9H3F3N2S — CID 91882986

IUPAC2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(C(F)(F)F)sc2c1
InChIInChI=1S/C9H3F3N2S/c10-9(11,12)8-14-6-2-1-5(4-13)3-7(6)15-8/h1-3H
InChIKeyYJKPNMFSTDCJRV-UHFFFAOYSA-N
MW228.20 g/mol
LogP3.19
Rot. Bonds

About 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile

2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile (PubChem CID 91882986) has the molecular formula C9H3F3N2S and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
PubChem CID91882986
Molecular FormulaC9H3F3N2S
Molecular Weight228.20 g/mol
Exact Mass228.00
IUPAC Name2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(C(F)(F)F)sc2c1
InChIInChI=1S/C9H3F3N2S/c10-9(11,12)8-14-6-2-1-5(4-13)3-7(6)15-8/h1-3H
InChIKeyYJKPNMFSTDCJRV-UHFFFAOYSA-N
XLogP3.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile (CID 91882986) is 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile is N#Cc1ccc2nc(C(F)(F)F)sc2c1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile?
The InChIKey is YJKPNMFSTDCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2S/c10-9(11,12)8-14-6-2-1-5(4-13)3-7(6)15-8/h1-3H.
What are the key properties of 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile?
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile has a molecular weight of 228.20 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 91882986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).