N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine

C17H15BrFNS — CID 81114889

IUPACN-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C17H15BrFNS/c1-2-20-17(11-3-6-13(18)7-4-11)16-9-12-5-8-14(19)10-15(12)21-16/h3-10,17,20H,2H2,1H3
InChIKeyZLQBJXPFIRUNSD-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.50
Rot. Bonds4

About N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 81114889) has the molecular formula C17H15BrFNS and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID81114889
Molecular FormulaC17H15BrFNS
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC NameN-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C17H15BrFNS/c1-2-20-17(11-3-6-13(18)7-4-11)16-9-12-5-8-14(19)10-15(12)21-16/h3-10,17,20H,2H2,1H3
InChIKeyZLQBJXPFIRUNSD-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104251
N-[(2-bromo-4-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 43488718
N-[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79722957
N-[(1-ethylimidazol-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81105811
[(6-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methyl]hydrazine
CID 105285355
2-(5-bromothiophen-2-yl)-N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115841174
N-[(4-bromophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 43488690
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 105397335
1-(5-bromo-4-methylthiophen-2-yl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 81105147
N-[(2-chlorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105099912
N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039626

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine (CID 81114889) is N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is ZLQBJXPFIRUNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNS/c1-2-20-17(11-3-6-13(18)7-4-11)16-9-12-5-8-14(19)10-15(12)21-16/h3-10,17,20H,2H2,1H3.
What are the key properties of N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 364.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).