2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine

C15H12FNOS — CID 117172826

IUPAC2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine
SMILESNc1cccc2sc(COc3ccccc3F)cc12
InChIInChI=1S/C15H12FNOS/c16-12-4-1-2-6-14(12)18-9-10-8-11-13(17)5-3-7-15(11)19-10/h1-8H,9,17H2
InChIKeyHNHIUWDMWUBXKN-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine

2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine (PubChem CID 117172826) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine
PubChem CID117172826
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine
SMILESNc1cccc2sc(COc3ccccc3F)cc12
InChIInChI=1S/C15H12FNOS/c16-12-4-1-2-6-14(12)18-9-10-8-11-13(17)5-3-7-15(11)19-10/h1-8H,9,17H2
InChIKeyHNHIUWDMWUBXKN-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 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The IUPAC name of 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine (CID 117172826) is 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine.
What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine is Nc1cccc2sc(COc3ccccc3F)cc12.
What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
The InChIKey is HNHIUWDMWUBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-12-4-1-2-6-14(12)18-9-10-8-11-13(17)5-3-7-15(11)19-10/h1-8H,9,17H2.
What are the key properties of 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine?
2-[(2-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 2-[(2-fluorophenoxy)methyl]-1-benzothiophen-4-amine is sourced from PubChem (CID 117172826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).