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

C16H17BrFNS — CID 82686456

IUPAC2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H17BrFNS/c17-16-10-12-14(6-3-7-15(12)20-16)19-9-8-11-4-1-2-5-13(11)18/h1-2,4-5,10,14,19H,3,6-9H2
InChIKeyXRSHVVRFFZWHOR-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.86
Rot. Bonds4

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

2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686456) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686456
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H17BrFNS/c17-16-10-12-14(6-3-7-15(12)20-16)19-9-8-11-4-1-2-5-13(11)18/h1-2,4-5,10,14,19H,3,6-9H2
InChIKeyXRSHVVRFFZWHOR-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686456) is 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccccc1CCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XRSHVVRFFZWHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c17-16-10-12-14(6-3-7-15(12)20-16)19-9-8-11-4-1-2-5-13(11)18/h1-2,4-5,10,14,19H,3,6-9H2.
What are the key properties of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 354.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).