1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole

C15H13BrF2N2S — CID 90702635

IUPAC1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1cccc(F)c1N1SN(CCCBr)c2ccccc21
InChIInChI=1S/C15H13BrF2N2S/c16-9-4-10-19-13-7-1-2-8-14(13)20(21-19)15-11(17)5-3-6-12(15)18/h1-3,5-8H,4,9-10H2
InChIKeyBFFLQLMJPXXKQJ-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.27
Rot. Bonds4

About 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole

1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole (PubChem CID 90702635) has the molecular formula C15H13BrF2N2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
PubChem CID90702635
Molecular FormulaC15H13BrF2N2S
Molecular Weight371.25 g/mol
Exact Mass370.00
IUPAC Name1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1cccc(F)c1N1SN(CCCBr)c2ccccc21
InChIInChI=1S/C15H13BrF2N2S/c16-9-4-10-19-13-7-1-2-8-14(13)20(21-19)15-11(17)5-3-6-12(15)18/h1-3,5-8H,4,9-10H2
InChIKeyBFFLQLMJPXXKQJ-UHFFFAOYSA-N
XLogP5.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole (CID 90702635) is 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole is Fc1cccc(F)c1N1SN(CCCBr)c2ccccc21.
What is the InChIKey of 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole?
The InChIKey is BFFLQLMJPXXKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2S/c16-9-4-10-19-13-7-1-2-8-14(13)20(21-19)15-11(17)5-3-6-12(15)18/h1-3,5-8H,4,9-10H2.
What are the key properties of 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole?
1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole has a molecular weight of 371.25 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90702635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).