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

C16H15BrFNS — CID 105111246

IUPAC2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc2S1
InChIInChI=1S/C16H15BrFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h1-7,14,16H,8-9,19H2
InChIKeyMNPISFLTEPVYHR-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.18
Rot. Bonds3

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

2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 105111246) has the molecular formula C16H15BrFNS and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
PubChem CID105111246
Molecular FormulaC16H15BrFNS
Molecular Weight352.27 g/mol
Exact Mass351.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc2S1
InChIInChI=1S/C16H15BrFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h1-7,14,16H,8-9,19H2
InChIKeyMNPISFLTEPVYHR-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105121936
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 105152342
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105086657
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
(3,4-difluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 105145502
2-(5-chloro-2-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105137284
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105169029
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(furan-2-yl)ethanamine
CID 105177243
2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine
CID 105146408
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 64986319
(5-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol
CID 105113739

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine (CID 105111246) is 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine is NC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc2S1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is MNPISFLTEPVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h1-7,14,16H,8-9,19H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine?
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 352.27 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 105111246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).