2-(trifluoromethyl)-1,3-benzothiazol-5-amine

C8H5F3N2S — CID 45077489

IUPAC2-(trifluoromethyl)-1,3-benzothiazol-5-amine
SMILESNc1ccc2sc(C(F)(F)F)nc2c1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)7-13-5-3-4(12)1-2-6(5)14-7/h1-3H,12H2
InChIKeyCTCYOMZRHNZGRF-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.90
Rot. Bonds

About 2-(trifluoromethyl)-1,3-benzothiazol-5-amine

2-(trifluoromethyl)-1,3-benzothiazol-5-amine (PubChem CID 45077489) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-benzothiazol-5-amine
PubChem CID45077489
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name2-(trifluoromethyl)-1,3-benzothiazol-5-amine
SMILESNc1ccc2sc(C(F)(F)F)nc2c1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)7-13-5-3-4(12)1-2-6(5)14-7/h1-3H,12H2
InChIKeyCTCYOMZRHNZGRF-UHFFFAOYSA-N
XLogP2.90
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-(trifluoromethyl)-1,3-benzothiazol-5-amine (CID 45077489) is 2-(trifluoromethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-(trifluoromethyl)-1,3-benzothiazol-5-amine is Nc1ccc2sc(C(F)(F)F)nc2c1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-benzothiazol-5-amine?
The InChIKey is CTCYOMZRHNZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c9-8(10,11)7-13-5-3-4(12)1-2-6(5)14-7/h1-3H,12H2.
What are the key properties of 2-(trifluoromethyl)-1,3-benzothiazol-5-amine?
2-(trifluoromethyl)-1,3-benzothiazol-5-amine has a molecular weight of 218.20 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 45077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).