N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine

C18H18FNS — CID 81128766

IUPACN-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cccc3ccsc23)cc1F
InChIInChI=1S/C18H18FNS/c1-2-9-20-12-15-7-6-14(11-17(15)19)16-5-3-4-13-8-10-21-18(13)16/h3-8,10-11,20H,2,9,12H2,1H3
InChIKeyISZVZGYJYAHSJV-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.21
Rot. Bonds5

About N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine

N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine (PubChem CID 81128766) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
PubChem CID81128766
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC NameN-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cccc3ccsc23)cc1F
InChIInChI=1S/C18H18FNS/c1-2-9-20-12-15-7-6-14(11-17(15)19)16-5-3-4-13-8-10-21-18(13)16/h3-8,10-11,20H,2,9,12H2,1H3
InChIKeyISZVZGYJYAHSJV-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.21
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 N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine (CID 81128766) is N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cccc3ccsc23)cc1F.
What is the InChIKey of N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine?
The InChIKey is ISZVZGYJYAHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-2-9-20-12-15-7-6-14(11-17(15)19)16-5-3-4-13-8-10-21-18(13)16/h3-8,10-11,20H,2,9,12H2,1H3.
What are the key properties of N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine?
N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 81128766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).