2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine

C16H15BrFNS — CID 105131999

IUPAC2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNC(Cc1cc(Br)ccc1F)C1CSc2ccccc21
InChIInChI=1S/C16H15BrFNS/c17-11-5-6-14(18)10(7-11)8-15(19)13-9-20-16-4-2-1-3-12(13)16/h1-7,13,15H,8-9,19H2
InChIKeyPXYARSVOFWDIRO-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.35
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine

2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine (PubChem CID 105131999) has the molecular formula C16H15BrFNS and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
PubChem CID105131999
Molecular FormulaC16H15BrFNS
Molecular Weight352.27 g/mol
Exact Mass351.01
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNC(Cc1cc(Br)ccc1F)C1CSc2ccccc21
InChIInChI=1S/C16H15BrFNS/c17-11-5-6-14(18)10(7-11)8-15(19)13-9-20-16-4-2-1-3-12(13)16/h1-7,13,15H,8-9,19H2
InChIKeyPXYARSVOFWDIRO-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine (CID 105131999) is 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine is NC(Cc1cc(Br)ccc1F)C1CSc2ccccc21.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The InChIKey is PXYARSVOFWDIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNS/c17-11-5-6-14(18)10(7-11)8-15(19)13-9-20-16-4-2-1-3-12(13)16/h1-7,13,15H,8-9,19H2.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine has a molecular weight of 352.27 g/mol, XLogP of 4.35, 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-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 105131999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).