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

C17H19BrFNS — CID 82012278

IUPAC2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1ccc(F)cc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H19BrFNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyCLUQBDIAYYBPTA-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.25
Rot. Bonds4

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

2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82012278) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82012278
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC Name2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1ccc(F)cc1)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H19BrFNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyCLUQBDIAYYBPTA-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.25
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)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82012278) is 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(Cc1ccc(F)cc1)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CLUQBDIAYYBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-11(9-12-5-7-13(19)8-6-12)20-15-3-2-4-16-14(15)10-17(18)21-16/h5-8,10-11,15,20H,2-4,9H2,1H3.
What are the key properties of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 368.32 g/mol, XLogP of 5.25, 4 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)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82012278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).