4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline

C12H9BrF3NS — CID 43228575

IUPAC4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cccs2)ccc1Br
InChIInChI=1S/C12H9BrF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h1-6,17H,7H2
InChIKeyZPTBPJSLNXRJAC-UHFFFAOYSA-N
MW336.18 g/mol
LogP5.14
Rot. Bonds3

About 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline

4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 43228575) has the molecular formula C12H9BrF3NS and a molecular weight of 336.18 g/mol. Its IUPAC name is 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID43228575
Molecular FormulaC12H9BrF3NS
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cccs2)ccc1Br
InChIInChI=1S/C12H9BrF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h1-6,17H,7H2
InChIKeyZPTBPJSLNXRJAC-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.18
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 43228575) is 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2cccs2)ccc1Br.
What is the InChIKey of 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is ZPTBPJSLNXRJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NS/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 336.18 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43228575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).