2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H17BrFNS — CID 82686554

IUPAC2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNS/c1-10(11-5-7-12(18)8-6-11)19-14-3-2-4-15-13(14)9-16(17)20-15/h5-10,14,19H,2-4H2,1H3
InChIKeyKNNWYKKBZXTHRD-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.38
Rot. Bonds3

About 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686554) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686554
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNS/c1-10(11-5-7-12(18)8-6-11)19-14-3-2-4-15-13(14)9-16(17)20-15/h5-10,14,19H,2-4H2,1H3
InChIKeyKNNWYKKBZXTHRD-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686554) is 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(Br)cc21)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KNNWYKKBZXTHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-10(11-5-7-12(18)8-6-11)19-14-3-2-4-15-13(14)9-16(17)20-15/h5-10,14,19H,2-4H2,1H3.
What are the key properties of 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 354.29 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).