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

C16H17FINS — CID 82690093

IUPACN-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(I)cc21)c1ccccc1F
InChIInChI=1S/C16H17FINS/c1-10(11-5-2-3-6-13(11)17)19-14-7-4-8-15-12(14)9-16(18)20-15/h2-3,5-6,9-10,14,19H,4,7-8H2,1H3
InChIKeyKIJMBAIUNOZOTE-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.22
Rot. Bonds3

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

N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690093) has the molecular formula C16H17FINS and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690093
Molecular FormulaC16H17FINS
Molecular Weight401.29 g/mol
Exact Mass401.01
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(I)cc21)c1ccccc1F
InChIInChI=1S/C16H17FINS/c1-10(11-5-2-3-6-13(11)17)19-14-7-4-8-15-12(14)9-16(18)20-15/h2-3,5-6,9-10,14,19H,4,7-8H2,1H3
InChIKeyKIJMBAIUNOZOTE-UHFFFAOYSA-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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Related Compounds

N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695600
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687055
2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687262
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696628
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686178
2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695855
(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
CID 82689643
2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686173
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
N-(1-cyclopropylpropan-2-yl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690638
2-iodo-N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106209184

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690093) is N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(I)cc21)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KIJMBAIUNOZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FINS/c1-10(11-5-2-3-6-13(11)17)19-14-7-4-8-15-12(14)9-16(18)20-15/h2-3,5-6,9-10,14,19H,4,7-8H2,1H3.
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(2-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-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).