4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline

C18H18FNOS — CID 46947164

IUPAC4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C18H18FNOS/c1-20-15-6-3-13(4-7-15)17-11-14-5-8-16(12-18(14)22-17)21-10-2-9-19/h3-8,11-12,20H,2,9-10H2,1H3
InChIKeyBMCQZRZQYSPNAR-UHFFFAOYSA-N
MW315.41 g/mol
LogP5.35
Rot. Bonds6

About 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline

4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline (PubChem CID 46947164) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline
PubChem CID46947164
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C18H18FNOS/c1-20-15-6-3-13(4-7-15)17-11-14-5-8-16(12-18(14)22-17)21-10-2-9-19/h3-8,11-12,20H,2,9-10H2,1H3
InChIKeyBMCQZRZQYSPNAR-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline?
The IUPAC name of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline (CID 46947164) is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline?
The canonical SMILES for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline is CNc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1.
What is the InChIKey of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline?
The InChIKey is BMCQZRZQYSPNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-20-15-6-3-13(4-7-15)17-11-14-5-8-16(12-18(14)22-17)21-10-2-9-19/h3-8,11-12,20H,2,9-10H2,1H3.
What are the key properties of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline?
4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline has a molecular weight of 315.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N-methylaniline is sourced from PubChem (CID 46947164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).