4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline

C13H11BrF3NS — CID 63426220

IUPAC4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C13H11BrF3NS/c1-8(9-4-5-19-7-9)18-10-2-3-12(14)11(6-10)13(15,16)17/h2-8,18H,1H3
InChIKeyWEMUKGFDDKYOQT-UHFFFAOYSA-N
MW350.20 g/mol
LogP5.70
Rot. Bonds3

About 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline

4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline (PubChem CID 63426220) has the molecular formula C13H11BrF3NS and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
PubChem CID63426220
Molecular FormulaC13H11BrF3NS
Molecular Weight350.20 g/mol
Exact Mass348.97
IUPAC Name4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C13H11BrF3NS/c1-8(9-4-5-19-7-9)18-10-2-3-12(14)11(6-10)13(15,16)17/h2-8,18H,1H3
InChIKeyWEMUKGFDDKYOQT-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.20
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline (CID 63426220) is 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline is CC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccsc1.
What is the InChIKey of 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline?
The InChIKey is WEMUKGFDDKYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NS/c1-8(9-4-5-19-7-9)18-10-2-3-12(14)11(6-10)13(15,16)17/h2-8,18H,1H3.
What are the key properties of 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline has a molecular weight of 350.20 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63426220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).