5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline

C14H9BrFNS — CID 81147245

IUPAC5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline
SMILESNc1cc(-c2csc3c(Br)cccc23)ccc1F
InChIInChI=1S/C14H9BrFNS/c15-11-3-1-2-9-10(7-18-14(9)11)8-4-5-12(16)13(17)6-8/h1-7H,17H2
InChIKeyJEYOJWWPAGOOBI-UHFFFAOYSA-N
MW322.20 g/mol
LogP5.05
Rot. Bonds1

About 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline

5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline (PubChem CID 81147245) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline.

Molecular Properties

Compound Name5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline
PubChem CID81147245
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline
SMILESNc1cc(-c2csc3c(Br)cccc23)ccc1F
InChIInChI=1S/C14H9BrFNS/c15-11-3-1-2-9-10(7-18-14(9)11)8-4-5-12(16)13(17)6-8/h1-7H,17H2
InChIKeyJEYOJWWPAGOOBI-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.20
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline?
The IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline (CID 81147245) is 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline.
What is the SMILES notation for 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline?
The canonical SMILES for 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline is Nc1cc(-c2csc3c(Br)cccc23)ccc1F.
What is the InChIKey of 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline?
The InChIKey is JEYOJWWPAGOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c15-11-3-1-2-9-10(7-18-14(9)11)8-4-5-12(16)13(17)6-8/h1-7H,17H2.
What are the key properties of 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline?
5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline has a molecular weight of 322.20 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-1-benzothiophen-3-yl)-2-fluoroaniline is sourced from PubChem (CID 81147245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).