5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine

C11H12F3N3S — CID 60891365

IUPAC5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)CC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C11H12F3N3S/c1-6-16-8-4-9(7(15)3-10(8)18-6)17(2)5-11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyMHSZAWBPLUCCIE-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.19
Rot. Bonds2

About 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine

5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 60891365) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
PubChem CID60891365
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)CC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C11H12F3N3S/c1-6-16-8-4-9(7(15)3-10(8)18-6)17(2)5-11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyMHSZAWBPLUCCIE-UHFFFAOYSA-N
XLogP3.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (CID 60891365) is 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N(C)CC(F)(F)F)c(N)cc2s1.
What is the InChIKey of 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is MHSZAWBPLUCCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-6-16-8-4-9(7(15)3-10(8)18-6)17(2)5-11(12,13)14/h3-4H,5,15H2,1-2H3.
What are the key properties of 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 275.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,2-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 60891365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).