N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H11Br2F3N2S2 — CID 106785948

IUPACN-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H11Br2F3N2S2/c1-2-3-18-9(7-4-6(13)10(14)20-7)8-5-19-11(21-8)12(15,16)17/h4-5,9,18H,2-3H2,1H3
InChIKeyCYPCFWXWKDHKBU-UHFFFAOYSA-N
MW464.17 g/mol
LogP5.84
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785948) has the molecular formula C12H11Br2F3N2S2 and a molecular weight of 464.17 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785948
Molecular FormulaC12H11Br2F3N2S2
Molecular Weight464.17 g/mol
Exact Mass461.87
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H11Br2F3N2S2/c1-2-3-18-9(7-4-6(13)10(14)20-7)8-5-19-11(21-8)12(15,16)17/h4-5,9,18H,2-3H2,1H3
InChIKeyCYPCFWXWKDHKBU-UHFFFAOYSA-N
XLogP5.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.17
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

2-bromo-4,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868780
2-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4,6-difluoroaniline
CID 54883128
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,6-difluoroaniline
CID 63120708
4-bromo-2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 65468140
4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,6-difluoroaniline
CID 65469683
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2,6-difluoroaniline
CID 65469862
5-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,4-difluoroaniline
CID 102852610
5-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2,4-difluoroaniline
CID 102852704
5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 102853249
4-bromo-2,5-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103843052
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

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785948) is N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is CYPCFWXWKDHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2F3N2S2/c1-2-3-18-9(7-4-6(13)10(14)20-7)8-5-19-11(21-8)12(15,16)17/h4-5,9,18H,2-3H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 464.17 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).