3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine

C15H12FNOS — CID 117170908

IUPAC3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine
SMILESNc1cccc2scc(COc3cccc(F)c3)c12
InChIInChI=1S/C15H12FNOS/c16-11-3-1-4-12(7-11)18-8-10-9-19-14-6-2-5-13(17)15(10)14/h1-7,9H,8,17H2
InChIKeyWNUIHDSAGSMQCC-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.20
Rot. Bonds3

About 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine

3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine (PubChem CID 117170908) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine
PubChem CID117170908
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine
SMILESNc1cccc2scc(COc3cccc(F)c3)c12
InChIInChI=1S/C15H12FNOS/c16-11-3-1-4-12(7-11)18-8-10-9-19-14-6-2-5-13(17)15(10)14/h1-7,9H,8,17H2
InChIKeyWNUIHDSAGSMQCC-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine (CID 117170908) is 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine.
What is the SMILES notation for 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The canonical SMILES for 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine is Nc1cccc2scc(COc3cccc(F)c3)c12.
What is the InChIKey of 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The InChIKey is WNUIHDSAGSMQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-11-3-1-4-12(7-11)18-8-10-9-19-14-6-2-5-13(17)15(10)14/h1-7,9H,8,17H2.
What are the key properties of 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine has a molecular weight of 273.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methyl]-1-benzothiophen-4-amine is sourced from PubChem (CID 117170908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).