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

C8H7FN2S — CID 84658472

IUPAC3-(fluoromethyl)-1,2-benzothiazol-5-amine
SMILESNc1ccc2snc(CF)c2c1
InChIInChI=1S/C8H7FN2S/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4,10H2
InChIKeyGXOQWKWTNCJKSP-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.35
Rot. Bonds1

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

3-(fluoromethyl)-1,2-benzothiazol-5-amine (PubChem CID 84658472) has the molecular formula C8H7FN2S and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name3-(fluoromethyl)-1,2-benzothiazol-5-amine
PubChem CID84658472
Molecular FormulaC8H7FN2S
Molecular Weight182.22 g/mol
Exact Mass182.03
IUPAC Name3-(fluoromethyl)-1,2-benzothiazol-5-amine
SMILESNc1ccc2snc(CF)c2c1
InChIInChI=1S/C8H7FN2S/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4,10H2
InChIKeyGXOQWKWTNCJKSP-UHFFFAOYSA-N
XLogP2.35
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.35
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 3-(fluoromethyl)-1,2-benzothiazol-5-amine?
The IUPAC name of 3-(fluoromethyl)-1,2-benzothiazol-5-amine (CID 84658472) is 3-(fluoromethyl)-1,2-benzothiazol-5-amine.
What is the SMILES notation for 3-(fluoromethyl)-1,2-benzothiazol-5-amine?
The canonical SMILES for 3-(fluoromethyl)-1,2-benzothiazol-5-amine is Nc1ccc2snc(CF)c2c1.
What is the InChIKey of 3-(fluoromethyl)-1,2-benzothiazol-5-amine?
The InChIKey is GXOQWKWTNCJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2S/c9-4-7-6-3-5(10)1-2-8(6)12-11-7/h1-3H,4,10H2.
What are the key properties of 3-(fluoromethyl)-1,2-benzothiazol-5-amine?
3-(fluoromethyl)-1,2-benzothiazol-5-amine has a molecular weight of 182.22 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,2-benzothiazol-5-amine is sourced from PubChem (CID 84658472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).