4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline

C13H9FN2OS — CID 66354036

IUPAC4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline
SMILESNc1ccc(Oc2snc3ccccc23)cc1F
InChIInChI=1S/C13H9FN2OS/c14-10-7-8(5-6-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H,15H2
InChIKeyVXWHYFCEKCMUBA-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.81
Rot. Bonds2

About 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline

4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline (PubChem CID 66354036) has the molecular formula C13H9FN2OS and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline
PubChem CID66354036
Molecular FormulaC13H9FN2OS
Molecular Weight260.29 g/mol
Exact Mass260.04
IUPAC Name4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline
SMILESNc1ccc(Oc2snc3ccccc23)cc1F
InChIInChI=1S/C13H9FN2OS/c14-10-7-8(5-6-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H,15H2
InChIKeyVXWHYFCEKCMUBA-UHFFFAOYSA-N
XLogP3.81
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.81
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 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline?
The IUPAC name of 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline (CID 66354036) is 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline.
What is the SMILES notation for 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline?
The canonical SMILES for 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline is Nc1ccc(Oc2snc3ccccc23)cc1F.
What is the InChIKey of 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline?
The InChIKey is VXWHYFCEKCMUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2OS/c14-10-7-8(5-6-11(10)15)17-13-9-3-1-2-4-12(9)16-18-13/h1-7H,15H2.
What are the key properties of 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline?
4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline has a molecular weight of 260.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1-benzothiazol-3-yloxy)-2-fluoroaniline is sourced from PubChem (CID 66354036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).