4,5,6-trifluoro-1,3-benzothiazol-2-amine

C7H3F3N2S — CID 2318828

IUPAC4,5,6-trifluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)
InChIKeyFKOMJCFVDCQUNY-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.30
Rot. Bonds

About 4,5,6-trifluoro-1,3-benzothiazol-2-amine

4,5,6-trifluoro-1,3-benzothiazol-2-amine (PubChem CID 2318828) has the molecular formula C7H3F3N2S and a molecular weight of 204.18 g/mol. Its IUPAC name is 4,5,6-trifluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4,5,6-trifluoro-1,3-benzothiazol-2-amine
PubChem CID2318828
Molecular FormulaC7H3F3N2S
Molecular Weight204.18 g/mol
Exact Mass204.00
IUPAC Name4,5,6-trifluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)
InChIKeyFKOMJCFVDCQUNY-UHFFFAOYSA-N
XLogP2.30
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4,5,6-trifluoro-1,3-benzothiazol-2-amine (CID 2318828) is 4,5,6-trifluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4,5,6-trifluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4,5,6-trifluoro-1,3-benzothiazol-2-amine is Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of 4,5,6-trifluoro-1,3-benzothiazol-2-amine?
The InChIKey is FKOMJCFVDCQUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12).
What are the key properties of 4,5,6-trifluoro-1,3-benzothiazol-2-amine?
4,5,6-trifluoro-1,3-benzothiazol-2-amine has a molecular weight of 204.18 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2318828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).