4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline

C13H8F2N2OS — CID 66354455

IUPAC4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline
SMILESNc1cc(F)c(Oc2snc3ccccc23)cc1F
InChIInChI=1S/C13H8F2N2OS/c14-8-6-12(9(15)5-10(8)16)18-13-7-3-1-2-4-11(7)17-19-13/h1-6H,16H2
InChIKeyBUDILOXHAFQMBR-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.95
Rot. Bonds2

About 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline

4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline (PubChem CID 66354455) has the molecular formula C13H8F2N2OS and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline
PubChem CID66354455
Molecular FormulaC13H8F2N2OS
Molecular Weight278.28 g/mol
Exact Mass278.03
IUPAC Name4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline
SMILESNc1cc(F)c(Oc2snc3ccccc23)cc1F
InChIInChI=1S/C13H8F2N2OS/c14-8-6-12(9(15)5-10(8)16)18-13-7-3-1-2-4-11(7)17-19-13/h1-6H,16H2
InChIKeyBUDILOXHAFQMBR-UHFFFAOYSA-N
XLogP3.95
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.95
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)-2,5-difluoroaniline?
The IUPAC name of 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline (CID 66354455) is 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline.
What is the SMILES notation for 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline?
The canonical SMILES for 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline is Nc1cc(F)c(Oc2snc3ccccc23)cc1F.
What is the InChIKey of 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline?
The InChIKey is BUDILOXHAFQMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2OS/c14-8-6-12(9(15)5-10(8)16)18-13-7-3-1-2-4-11(7)17-19-13/h1-6H,16H2.
What are the key properties of 4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline?
4-(2,1-benzothiazol-3-yloxy)-2,5-difluoroaniline has a molecular weight of 278.28 g/mol, XLogP of 3.95, 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)-2,5-difluoroaniline is sourced from PubChem (CID 66354455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).