2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole

C15H9BrF3NS — CID 79755788

IUPAC2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
SMILESFc1ccc(C(Br)Cc2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C15H9BrF3NS/c16-9(8-5-6-10(17)15(19)14(8)18)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,9H,7H2
InChIKeySIUSNASHQXGFJO-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.39
Rot. Bonds3

About 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole

2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole (PubChem CID 79755788) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
PubChem CID79755788
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
SMILESFc1ccc(C(Br)Cc2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C15H9BrF3NS/c16-9(8-5-6-10(17)15(19)14(8)18)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,9H,7H2
InChIKeySIUSNASHQXGFJO-UHFFFAOYSA-N
XLogP5.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 79754913
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
CID 81139257
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-fluorophenyl)ethanol
CID 66460480

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole (CID 79755788) is 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole is Fc1ccc(C(Br)Cc2nc3ccccc3s2)c(F)c1F.
What is the InChIKey of 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole?
The InChIKey is SIUSNASHQXGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-9(8-5-6-10(17)15(19)14(8)18)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,9H,7H2.
What are the key properties of 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole has a molecular weight of 372.21 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 79755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).