2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride

C14H20Br2Cl2F3N3 — CID 171302387

IUPAC2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18Br2F3N3.2ClH/c15-9-7-10(13(20)11(16)8-9)12(1-2-14(17,18)19)22-5-3-21-4-6-22;;/h7-8,12,21H,1-6,20H2;2*1H/t12-;;/m0../s1
InChIKeyGBTDABJTVWAKTC-LTCKWSDVSA-N
MW518.04 g/mol
LogP4.93
Rot. Bonds4

About 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride

2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride (PubChem CID 171302387) has the molecular formula C14H20Br2Cl2F3N3 and a molecular weight of 518.04 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
PubChem CID171302387
Molecular FormulaC14H20Br2Cl2F3N3
Molecular Weight518.04 g/mol
Exact Mass514.94
IUPAC Name2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18Br2F3N3.2ClH/c15-9-7-10(13(20)11(16)8-9)12(1-2-14(17,18)19)22-5-3-21-4-6-22;;/h7-8,12,21H,1-6,20H2;2*1H/t12-;;/m0../s1
InChIKeyGBTDABJTVWAKTC-LTCKWSDVSA-N
XLogP4.93
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171309906
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171307375
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride (CID 171302387) is 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride is Cl.Cl.Nc1c(Br)cc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride?
The InChIKey is GBTDABJTVWAKTC-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18Br2F3N3.2ClH/c15-9-7-10(13(20)11(16)8-9)12(1-2-14(17,18)19)22-5-3-21-4-6-22;;/h7-8,12,21H,1-6,20H2;2*1H/t12-;;/m0../s1.
What are the key properties of 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride?
2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride has a molecular weight of 518.04 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride is sourced from PubChem (CID 171302387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).