2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine

C15H12BrFN2S — CID 82809666

IUPAC2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2S/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyUIVMFDSYUYRCBF-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.44
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine

2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine (PubChem CID 82809666) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
PubChem CID82809666
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2S/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyUIVMFDSYUYRCBF-UHFFFAOYSA-N
XLogP4.44
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 79754913
2-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-fluorophenyl)ethanol
CID 66460480
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 107955370
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
3-[2-amino-2-(3-bromo-4-fluorophenyl)ethyl]pyridin-2-amine
CID 82809422
2-(1,3-benzothiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80738576
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine (CID 82809666) is 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine is NC(Cc1nc2ccccc2s1)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
The InChIKey is UIVMFDSYUYRCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c16-10-7-9(5-6-11(10)17)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine?
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine has a molecular weight of 351.24 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine is sourced from PubChem (CID 82809666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).