2,2-difluoro-3H-1,3-benzothiazole

C7H5F2NS — CID 162547597

IUPAC2,2-difluoro-3H-1,3-benzothiazole
SMILESFC1(F)Nc2ccccc2S1
InChIInChI=1S/C7H5F2NS/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4,10H
InChIKeyCJUNWSKMOFPQNT-UHFFFAOYSA-N
MW173.19 g/mol
LogP2.75
Rot. Bonds

About 2,2-difluoro-3H-1,3-benzothiazole

2,2-difluoro-3H-1,3-benzothiazole (PubChem CID 162547597) has the molecular formula C7H5F2NS and a molecular weight of 173.19 g/mol. Its IUPAC name is 2,2-difluoro-3H-1,3-benzothiazole.

Molecular Properties

Compound Name2,2-difluoro-3H-1,3-benzothiazole
PubChem CID162547597
Molecular FormulaC7H5F2NS
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name2,2-difluoro-3H-1,3-benzothiazole
SMILESFC1(F)Nc2ccccc2S1
InChIInChI=1S/C7H5F2NS/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4,10H
InChIKeyCJUNWSKMOFPQNT-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3H-1,3-benzothiazole?
The IUPAC name of 2,2-difluoro-3H-1,3-benzothiazole (CID 162547597) is 2,2-difluoro-3H-1,3-benzothiazole.
What is the SMILES notation for 2,2-difluoro-3H-1,3-benzothiazole?
The canonical SMILES for 2,2-difluoro-3H-1,3-benzothiazole is FC1(F)Nc2ccccc2S1.
What is the InChIKey of 2,2-difluoro-3H-1,3-benzothiazole?
The InChIKey is CJUNWSKMOFPQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NS/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4,10H.
What are the key properties of 2,2-difluoro-3H-1,3-benzothiazole?
2,2-difluoro-3H-1,3-benzothiazole has a molecular weight of 173.19 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3H-1,3-benzothiazole is sourced from PubChem (CID 162547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).