3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone

C57H63Br2ClF9N19O2 — CID 165026611

About 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone (PubChem CID 165026611) has the molecular formula C57H63Br2ClF9N19O2 and a molecular weight of 1412.50 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone
• PubChem CID: 165026611
• Molecular Formula: C57H63Br2ClF9N19O2
• Molecular Weight: 1412.50 g/mol
• Exact Mass: 1409.33
• IUPAC Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone
• SMILES: CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.CC(=O)N1CCNCC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.Clc1ncnn2cc(Br)cc12
• InChI: InChI=1S/C21H24F3N7O.C15H13BrF3N5.C9H11F3N2.C6H3BrClN3.C6H12N2O/c1-13(15-7-16(21(22,23)24)9-17(25)8-15)28-20-19-10-18(11-31(19)27-12-26-20)30-5-3-29(4-6-30)14(2)32;1-8(9-2-10(15(17,18)19)4-12(20)3-9)23-14-13-5-11(16)6-24(13)22-7-21-14;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;7-4-1-5-6(8)9-3-10-11(5)2-4;1-6(9)8-4-2-7-3-5-8/h7-13H,3-6,25H2,1-2H3,(H,26,27,28);2-8H,20H2,1H3,(H,21,22,23);2-5H,13-14H2,1H3;1-3H;7H,2-5H2,1H3/t13-;8-;5-;;/m111../s1
• InChIKey: LZGSOIVGWAAPIV-CFLJQMOQSA-N
• XLogP: 11.33
• TPSA: 274.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1412.50
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone?

The IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone (CID 165026611) is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone.

What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone?

The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone is CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.CC(=O)N1CCNCC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.Clc1ncnn2cc(Br)cc12.

What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone?

The InChIKey is LZGSOIVGWAAPIV-CFLJQMOQSA-N. The full InChI is InChI=1S/C21H24F3N7O.C15H13BrF3N5.C9H11F3N2.C6H3BrClN3.C6H12N2O/c1-13(15-7-16(21(22,23)24)9-17(25)8-15)28-20-19-10-18(11-31(19)27-12-26-20)30-5-3-29(4-6-30)14(2)32;1-8(9-2-10(15(17,18)19)4-12(20)3-9)23-14-13-5-11(16)6-24(13)22-7-21-14;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;7-4-1-5-6(8)9-3-10-11(5)2-4;1-6(9)8-4-2-7-3-5-8/h7-13H,3-6,25H2,1-2H3,(H,26,27,28);2-8H,20H2,1H3,(H,21,22,23);2-5H,13-14H2,1H3;1-3H;7H,2-5H2,1H3/t13-;8-;5-;;/m111../s1.

What are the key properties of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone?

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone has a molecular weight of 1412.50 g/mol, XLogP of 11.33, 8 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;1-piperazin-1-ylethanone is sourced from PubChem (CID 165026611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).