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

C16H17FINS — CID 82690008

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sc(I)cc21)c1ccc(F)cc1
InChIInChI=1S/C16H17FINS/c1-10(11-5-7-12(17)8-6-11)19-14-3-2-4-15-13(14)9-16(18)20-15/h5-10,14,19H,2-4H2,1H3/t10-,14?/m0/s1
InChIKeyIICABUKIXVFLIC-XLLULAGJSA-N
MW401.29 g/mol
LogP5.22
Rot. Bonds3

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690008) has the molecular formula C16H17FINS and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690008
Molecular FormulaC16H17FINS
Molecular Weight401.29 g/mol
Exact Mass401.01
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sc(I)cc21)c1ccc(F)cc1
InChIInChI=1S/C16H17FINS/c1-10(11-5-7-12(17)8-6-11)19-14-3-2-4-15-13(14)9-16(18)20-15/h5-10,14,19H,2-4H2,1H3/t10-,14?/m0/s1
InChIKeyIICABUKIXVFLIC-XLLULAGJSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690008) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C[C@H](NC1CCCc2sc(I)cc21)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IICABUKIXVFLIC-XLLULAGJSA-N. The full InChI is InChI=1S/C16H17FINS/c1-10(11-5-7-12(17)8-6-11)19-14-3-2-4-15-13(14)9-16(18)20-15/h5-10,14,19H,2-4H2,1H3/t10-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 401.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).