3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline

C21H19Br2F3N6 — CID 159366619

IUPAC3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
SMILESBrc1cccc(NCc2cnc[nH]2)c1.FC(F)(F)c1cc(Br)cc(NCc2cnc[nH]2)c1
InChIInChI=1S/C11H9BrF3N3.C10H10BrN3/c12-8-1-7(11(13,14)15)2-9(3-8)17-5-10-4-16-6-18-10;11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-4,6,17H,5H2,(H,16,18);1-5,7,13H,6H2,(H,12,14)
InChIKeyLJFCBTNCPMTFPL-UHFFFAOYSA-N
MW572.23 g/mol
LogP6.59
Rot. Bonds6

About 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline

3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 159366619) has the molecular formula C21H19Br2F3N6 and a molecular weight of 572.23 g/mol. Its IUPAC name is 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID159366619
Molecular FormulaC21H19Br2F3N6
Molecular Weight572.23 g/mol
Exact Mass570.00
IUPAC Name3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
SMILESBrc1cccc(NCc2cnc[nH]2)c1.FC(F)(F)c1cc(Br)cc(NCc2cnc[nH]2)c1
InChIInChI=1S/C11H9BrF3N3.C10H10BrN3/c12-8-1-7(11(13,14)15)2-9(3-8)17-5-10-4-16-6-18-10;11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-4,6,17H,5H2,(H,16,18);1-5,7,13H,6H2,(H,12,14)
InChIKeyLJFCBTNCPMTFPL-UHFFFAOYSA-N
XLogP6.59
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.23
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-6-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1H-benzimidazole
CID 25105248
3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
CID 24948650
5-bromo-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1H-indole
CID 142619926
N,N'-bis[5-(4-bromophenyl)-1H-imidazol-2-yl]propane-1,3-diamine
CID 145968099
N,N'-bis[5-(4-fluorophenyl)-1H-imidazol-2-yl]heptane-1,7-diamine
CID 145968343
N,N'-bis[5-(4-bromophenyl)-1H-imidazol-2-yl]pentane-1,5-diamine
CID 145968565
N,N'-bis[5-(4-fluorophenyl)-1H-imidazol-2-yl]butane-1,4-diamine
CID 145968970
N,N'-bis[5-(4-fluorophenyl)-1H-imidazol-2-yl]hexane-1,6-diamine
CID 145969051
N,N'-bis[5-(4-bromophenyl)-1H-imidazol-2-yl]butane-1,4-diamine
CID 145969458
N,N'-bis[5-(4-fluorophenyl)-1H-imidazol-2-yl]propane-1,3-diamine
CID 145969797
N,N'-bis[5-(4-bromophenyl)-1H-imidazol-2-yl]hexane-1,6-diamine
CID 145971124
N,N'-bis[5-(4-fluorophenyl)-1H-imidazol-2-yl]pentane-1,5-diamine
CID 145971160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline (CID 159366619) is 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline is Brc1cccc(NCc2cnc[nH]2)c1.FC(F)(F)c1cc(Br)cc(NCc2cnc[nH]2)c1.
What is the InChIKey of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is LJFCBTNCPMTFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3.C10H10BrN3/c12-8-1-7(11(13,14)15)2-9(3-8)17-5-10-4-16-6-18-10;11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-4,6,17H,5H2,(H,16,18);1-5,7,13H,6H2,(H,12,14).
What are the key properties of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 572.23 g/mol, XLogP of 6.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 159366619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).