N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H12BrF3N2S2 — CID 106785049

IUPACN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1sccc1Br
InChIInChI=1S/C12H12BrF3N2S2/c1-2-4-17-9(10-7(13)3-5-19-10)8-6-18-11(20-8)12(14,15)16/h3,5-6,9,17H,2,4H2,1H3
InChIKeyNSWJBUZKMLBUTF-UHFFFAOYSA-N
MW385.27 g/mol
LogP5.07
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785049) has the molecular formula C12H12BrF3N2S2 and a molecular weight of 385.27 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785049
Molecular FormulaC12H12BrF3N2S2
Molecular Weight385.27 g/mol
Exact Mass383.96
IUPAC NameN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1sccc1Br
InChIInChI=1S/C12H12BrF3N2S2/c1-2-4-17-9(10-7(13)3-5-19-10)8-6-18-11(20-8)12(14,15)16/h3,5-6,9,17H,2,4H2,1H3
InChIKeyNSWJBUZKMLBUTF-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

1-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylethanamine
CID 66053676
1-[2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylethanamine
CID 66064542
1-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylethanamine
CID 66071694
1-(4-bromophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106782955
Thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106782967
N-[thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106782968
N-[thiophen-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106782969
N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106782998
N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106782999
2-(4-bromophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783011
2-(4-bromophenyl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783012
N-methyl-1-thiophen-3-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106783020

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785049) is N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NSWJBUZKMLBUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2S2/c1-2-4-17-9(10-7(13)3-5-19-10)8-6-18-11(20-8)12(14,15)16/h3,5-6,9,17H,2,4H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 385.27 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).