6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

C18H15BrF3NOS — CID 22314024

IUPAC6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1
InChIInChI=1S/C18H15BrF3NOS/c19-9-1-2-10-24-14-7-8-15-16(11-14)25-23-17(15)12-3-5-13(6-4-12)18(20,21)22/h3-8,11H,1-2,9-10H2
InChIKeyIUQKZGHOMMDZQY-UHFFFAOYSA-N
MW430.29 g/mol
LogP6.54
Rot. Bonds6

About 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (PubChem CID 22314024) has the molecular formula C18H15BrF3NOS and a molecular weight of 430.29 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.

Molecular Properties

Compound Name6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
PubChem CID22314024
Molecular FormulaC18H15BrF3NOS
Molecular Weight430.29 g/mol
Exact Mass429.00
IUPAC Name6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1
InChIInChI=1S/C18H15BrF3NOS/c19-9-1-2-10-24-14-7-8-15-16(11-14)25-23-17(15)12-3-5-13(6-4-12)18(20,21)22/h3-8,11H,1-2,9-10H2
InChIKeyIUQKZGHOMMDZQY-UHFFFAOYSA-N
XLogP6.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
5-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 146163285
5,6-Diethoxy-3-phenyl-1,2-benzothiazole
CID 14086969
3-(4-Methoxyphenyl)-1,2-benzothiazole
CID 102173718
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amino)-ethanol
CID 10181629
2-[4-[2-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11599636
2-(4-{3-[3-(4-Bromo-phenyl)-benzo[d]isothiazol-6-yloxy]-propoxy}-phenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 11657313
Ethyl-(2-fluoro-ethyl)-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 22313945
6-Methoxy-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22313952
{4-[3-(4-Fluoro-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-(2-methoxy-ethyl)-methyl-amine
CID 22313955

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The IUPAC name of 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (CID 22314024) is 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.
What is the SMILES notation for 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The canonical SMILES for 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is FC(F)(F)c1ccc(-c2nsc3cc(OCCCCBr)ccc23)cc1.
What is the InChIKey of 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The InChIKey is IUQKZGHOMMDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NOS/c19-9-1-2-10-24-14-7-8-15-16(11-14)25-23-17(15)12-3-5-13(6-4-12)18(20,21)22/h3-8,11H,1-2,9-10H2.
What are the key properties of 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole has a molecular weight of 430.29 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is sourced from PubChem (CID 22314024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).