2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C16H17BrFNS — CID 105131837

IUPAC2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESNC(Cc1cc(Br)ccc1F)C1CCCc2sccc21
InChIInChI=1S/C16H17BrFNS/c17-11-4-5-14(18)10(8-11)9-15(19)12-2-1-3-16-13(12)6-7-20-16/h4-8,12,15H,1-3,9,19H2
InChIKeyVAQCYISJBSHXMT-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.64
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 105131837) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID105131837
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESNC(Cc1cc(Br)ccc1F)C1CCCc2sccc21
InChIInChI=1S/C16H17BrFNS/c17-11-4-5-14(18)10(8-11)9-15(19)12-2-1-3-16-13(12)6-7-20-16/h4-8,12,15H,1-3,9,19H2
InChIKeyVAQCYISJBSHXMT-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine with MolForge

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105110160
(5-bromo-2-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105113661
2-(5-bromo-2-fluorophenyl)-1-cyclohexylethanamine
CID 55095635
2-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690319
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-4-yn-1-amine
CID 105181415
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
CID 105179531
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115839233
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 105131837) is 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is NC(Cc1cc(Br)ccc1F)C1CCCc2sccc21.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is VAQCYISJBSHXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c17-11-4-5-14(18)10(8-11)9-15(19)12-2-1-3-16-13(12)6-7-20-16/h4-8,12,15H,1-3,9,19H2.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 354.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 105131837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).