1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H14BrF3N2O3S — CID 68894777

IUPAC1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCCBr)c2ccccc2N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14BrF3N2O3S/c17-9-4-10-21-14-7-1-2-8-15(14)22(26(21,23)24)12-5-3-6-13(11-12)25-16(18,19)20/h1-3,5-8,11H,4,9-10H2
InChIKeyFFMHZUHNGSCELQ-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.57
Rot. Bonds5

About 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68894777) has the molecular formula C16H14BrF3N2O3S and a molecular weight of 451.26 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68894777
Molecular FormulaC16H14BrF3N2O3S
Molecular Weight451.26 g/mol
Exact Mass449.99
IUPAC Name1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCCBr)c2ccccc2N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H14BrF3N2O3S/c17-9-4-10-21-14-7-1-2-8-15(14)22(26(21,23)24)12-5-3-6-13(11-12)25-16(18,19)20/h1-3,5-8,11H,4,9-10H2
InChIKeyFFMHZUHNGSCELQ-UHFFFAOYSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68894777) is 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)N(CCCBr)c2ccccc2N1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is FFMHZUHNGSCELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O3S/c17-9-4-10-21-14-7-1-2-8-15(14)22(26(21,23)24)12-5-3-6-13(11-12)25-16(18,19)20/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 451.26 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68894777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).