4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline

C15H9BrF3NS — CID 81129606

IUPAC4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2csc3c(Br)cccc23)c(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3NS/c16-13-3-1-2-10-11(7-21-14(10)13)9-5-4-8(20)6-12(9)15(17,18)19/h1-7H,20H2
InChIKeyCZXFPMHNBGCZRN-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.93
Rot. Bonds1

About 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline

4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline (PubChem CID 81129606) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline
PubChem CID81129606
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2csc3c(Br)cccc23)c(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3NS/c16-13-3-1-2-10-11(7-21-14(10)13)9-5-4-8(20)6-12(9)15(17,18)19/h1-7H,20H2
InChIKeyCZXFPMHNBGCZRN-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 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline (CID 81129606) is 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline is Nc1ccc(-c2csc3c(Br)cccc23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline?
The InChIKey is CZXFPMHNBGCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-13-3-1-2-10-11(7-21-14(10)13)9-5-4-8(20)6-12(9)15(17,18)19/h1-7H,20H2.
What are the key properties of 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline?
4-(7-bromo-1-benzothiophen-3-yl)-3-(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 4-(7-bromo-1-benzothiophen-3-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81129606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).