2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline

C15H9BrF3NS — CID 81129601

IUPAC2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrF3NS/c16-12-3-1-2-10-11(7-21-14(10)12)9-5-4-8(6-13(9)20)15(17,18)19/h1-7H,20H2
InChIKeyGAKNOJLAPQVNBC-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.93
Rot. Bonds1

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

2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline (PubChem CID 81129601) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline
PubChem CID81129601
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1csc2c(Br)cccc12
InChIInChI=1S/C15H9BrF3NS/c16-12-3-1-2-10-11(7-21-14(10)12)9-5-4-8(6-13(9)20)15(17,18)19/h1-7H,20H2
InChIKeyGAKNOJLAPQVNBC-UHFFFAOYSA-N
XLogP5.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.93
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 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline (CID 81129601) is 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1csc2c(Br)cccc12.
What is the InChIKey of 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline?
The InChIKey is GAKNOJLAPQVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-12-3-1-2-10-11(7-21-14(10)12)9-5-4-8(6-13(9)20)15(17,18)19/h1-7H,20H2.
What are the key properties of 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline?
2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline has a molecular weight of 372.21 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-benzothiophen-3-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81129601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).