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

C18H22FNS — CID 62842649

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)C(NC1CCCc2sccc21)c1ccc(F)cc1
InChIInChI=1S/C18H22FNS/c1-12(2)18(13-6-8-14(19)9-7-13)20-16-4-3-5-17-15(16)10-11-21-17/h6-12,16,18,20H,3-5H2,1-2H3
InChIKeySKOBLTUSSFHSLT-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.25
Rot. Bonds4

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

N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62842649) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62842649
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)C(NC1CCCc2sccc21)c1ccc(F)cc1
InChIInChI=1S/C18H22FNS/c1-12(2)18(13-6-8-14(19)9-7-13)20-16-4-3-5-17-15(16)10-11-21-17/h6-12,16,18,20H,3-5H2,1-2H3
InChIKeySKOBLTUSSFHSLT-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 ≤ 500303.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62842649) is N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)C(NC1CCCc2sccc21)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SKOBLTUSSFHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-12(2)18(13-6-8-14(19)9-7-13)20-16-4-3-5-17-15(16)10-11-21-17/h6-12,16,18,20H,3-5H2,1-2H3.
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 303.45 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 N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62842649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).