[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone

C20H18FNO2S — CID 90696369

IUPAC[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone
SMILESNCCCOc1ccc(-c2cccc(F)c2)cc1C(=O)c1cccs1
InChIInChI=1S/C20H18FNO2S/c21-16-5-1-4-14(12-16)15-7-8-18(24-10-3-9-22)17(13-15)20(23)19-6-2-11-25-19/h1-2,4-8,11-13H,3,9-10,22H2
InChIKeyJRRZROZPOYZRLS-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.51
Rot. Bonds7

About [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone

[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone (PubChem CID 90696369) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone
PubChem CID90696369
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone
SMILESNCCCOc1ccc(-c2cccc(F)c2)cc1C(=O)c1cccs1
InChIInChI=1S/C20H18FNO2S/c21-16-5-1-4-14(12-16)15-7-8-18(24-10-3-9-22)17(13-15)20(23)19-6-2-11-25-19/h1-2,4-8,11-13H,3,9-10,22H2
InChIKeyJRRZROZPOYZRLS-UHFFFAOYSA-N
XLogP4.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone (CID 90696369) is [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone is NCCCOc1ccc(-c2cccc(F)c2)cc1C(=O)c1cccs1.
What is the InChIKey of [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone?
The InChIKey is JRRZROZPOYZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c21-16-5-1-4-14(12-16)15-7-8-18(24-10-3-9-22)17(13-15)20(23)19-6-2-11-25-19/h1-2,4-8,11-13H,3,9-10,22H2.
What are the key properties of [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone?
[2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone has a molecular weight of 355.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropoxy)-5-(3-fluorophenyl)phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 90696369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).