3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline

C12H9BrF3NS — CID 65489410

IUPAC3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H9BrF3NS/c13-10-3-9(12(14,15)16)4-11(5-10)17-6-8-1-2-18-7-8/h1-5,7,17H,6H2
InChIKeyMTINWEXYNYBXJH-UHFFFAOYSA-N
MW336.18 g/mol
LogP5.14
Rot. Bonds3

About 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline

3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 65489410) has the molecular formula C12H9BrF3NS and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID65489410
Molecular FormulaC12H9BrF3NS
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H9BrF3NS/c13-10-3-9(12(14,15)16)4-11(5-10)17-6-8-1-2-18-7-8/h1-5,7,17H,6H2
InChIKeyMTINWEXYNYBXJH-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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Related Compounds

3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491000
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
CID 102822963
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491992
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489813
N-[(2-aminophenyl)methyl]-3-bromo-5-(trifluoromethyl)aniline
CID 66418278
4-bromo-2,6-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 28993157
4-bromo-2,6-dimethyl-N-(thiophen-3-ylmethyl)aniline
CID 43646117
N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridin-3-amine
CID 82810835
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-4-fluorophenol
CID 107694465

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline (CID 65489410) is 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)cc(NCc2ccsc2)c1.
What is the InChIKey of 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is MTINWEXYNYBXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NS/c13-10-3-9(12(14,15)16)4-11(5-10)17-6-8-1-2-18-7-8/h1-5,7,17H,6H2.
What are the key properties of 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(thiophen-3-ylmethyl)-5-(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 3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65489410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).