2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

C20H21FNOS+ — CID 8621574

IUPAC2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESFc1ccccc1CC[NH2+]Cc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C20H20FNOS/c21-20-6-2-1-4-17(20)11-12-22-14-16-7-9-18(10-8-16)23-15-19-5-3-13-24-19/h1-10,13,22H,11-12,14-15H2/p+1
InChIKeyHRPOQVMSHCHNTD-UHFFFAOYSA-O
MW342.46 g/mol
LogP3.77
Rot. Bonds8

About 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (PubChem CID 8621574) has the molecular formula C20H21FNOS+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
PubChem CID8621574
Molecular FormulaC20H21FNOS+
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESFc1ccccc1CC[NH2+]Cc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C20H20FNOS/c21-20-6-2-1-4-17(20)11-12-22-14-16-7-9-18(10-8-16)23-15-19-5-3-13-24-19/h1-10,13,22H,11-12,14-15H2/p+1
InChIKeyHRPOQVMSHCHNTD-UHFFFAOYSA-O
XLogP3.77
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The IUPAC name of 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (CID 8621574) is 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.
What is the SMILES notation for 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The canonical SMILES for 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is Fc1ccccc1CC[NH2+]Cc1ccc(OCc2cccs2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The InChIKey is HRPOQVMSHCHNTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FNOS/c21-20-6-2-1-4-17(20)11-12-22-14-16-7-9-18(10-8-16)23-15-19-5-3-13-24-19/h1-10,13,22H,11-12,14-15H2/p+1.
What are the key properties of 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium has a molecular weight of 342.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethyl-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is sourced from PubChem (CID 8621574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).