5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline

C14H8BrF2NS — CID 81148289

IUPAC5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline
SMILESNc1cc(-c2csc3c(Br)cccc23)c(F)cc1F
InChIInChI=1S/C14H8BrF2NS/c15-10-3-1-2-7-9(6-19-14(7)10)8-4-13(18)12(17)5-11(8)16/h1-6H,18H2
InChIKeyJIAWJFFSWHOAAI-UHFFFAOYSA-N
MW340.19 g/mol
LogP5.19
Rot. Bonds1

About 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline

5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline (PubChem CID 81148289) has the molecular formula C14H8BrF2NS and a molecular weight of 340.19 g/mol. Its IUPAC name is 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline.

Molecular Properties

Compound Name5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline
PubChem CID81148289
Molecular FormulaC14H8BrF2NS
Molecular Weight340.19 g/mol
Exact Mass338.95
IUPAC Name5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline
SMILESNc1cc(-c2csc3c(Br)cccc23)c(F)cc1F
InChIInChI=1S/C14H8BrF2NS/c15-10-3-1-2-7-9(6-19-14(7)10)8-4-13(18)12(17)5-11(8)16/h1-6H,18H2
InChIKeyJIAWJFFSWHOAAI-UHFFFAOYSA-N
XLogP5.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.19
LogP ≤ 55.19
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)-2,4-difluoroaniline?
The IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline (CID 81148289) is 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline.
What is the SMILES notation for 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline?
The canonical SMILES for 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline is Nc1cc(-c2csc3c(Br)cccc23)c(F)cc1F.
What is the InChIKey of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline?
The InChIKey is JIAWJFFSWHOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NS/c15-10-3-1-2-7-9(6-19-14(7)10)8-4-13(18)12(17)5-11(8)16/h1-6H,18H2.
What are the key properties of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline?
5-(7-bromo-1-benzothiophen-3-yl)-2,4-difluoroaniline has a molecular weight of 340.19 g/mol, XLogP of 5.19, 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)-2,4-difluoroaniline is sourced from PubChem (CID 81148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).