1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole

C16H14BrF3N2OS — CID 91089902

IUPAC1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole
SMILESFC(F)(F)Oc1cccc(N2SN(CCCBr)c3ccccc32)c1
InChIInChI=1S/C16H14BrF3N2OS/c17-9-4-10-21-14-7-1-2-8-15(14)22(24-21)12-5-3-6-13(11-12)23-16(18,19)20/h1-3,5-8,11H,4,9-10H2
InChIKeyJKJIGPPBMNMVTL-UHFFFAOYSA-N
MW419.27 g/mol
LogP5.89
Rot. Bonds5

About 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole

1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole (PubChem CID 91089902) has the molecular formula C16H14BrF3N2OS and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole
PubChem CID91089902
Molecular FormulaC16H14BrF3N2OS
Molecular Weight419.27 g/mol
Exact Mass418.00
IUPAC Name1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole
SMILESFC(F)(F)Oc1cccc(N2SN(CCCBr)c3ccccc32)c1
InChIInChI=1S/C16H14BrF3N2OS/c17-9-4-10-21-14-7-1-2-8-15(14)22(24-21)12-5-3-6-13(11-12)23-16(18,19)20/h1-3,5-8,11H,4,9-10H2
InChIKeyJKJIGPPBMNMVTL-UHFFFAOYSA-N
XLogP5.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.27
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole (CID 91089902) is 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole is FC(F)(F)Oc1cccc(N2SN(CCCBr)c3ccccc32)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is JKJIGPPBMNMVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2OS/c17-9-4-10-21-14-7-1-2-8-15(14)22(24-21)12-5-3-6-13(11-12)23-16(18,19)20/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole?
1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 419.27 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 91089902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).