2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride

C13H18Br2Cl2F3N3 — CID 171303349

IUPAC2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16Br2F3N3.2ClH/c14-8-5-9(12(19)10(15)6-8)11(7-13(16,17)18)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7,19H2;2*1H/t11-;;/m1../s1
InChIKeyGVPZNBLNSFZGJZ-NVJADKKVSA-N
MW504.02 g/mol
LogP4.54
Rot. Bonds3

About 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride

2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride (PubChem CID 171303349) has the molecular formula C13H18Br2Cl2F3N3 and a molecular weight of 504.02 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
PubChem CID171303349
Molecular FormulaC13H18Br2Cl2F3N3
Molecular Weight504.02 g/mol
Exact Mass500.92
IUPAC Name2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16Br2F3N3.2ClH/c14-8-5-9(12(19)10(15)6-8)11(7-13(16,17)18)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7,19H2;2*1H/t11-;;/m1../s1
InChIKeyGVPZNBLNSFZGJZ-NVJADKKVSA-N
XLogP4.54
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 54.54
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-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
CID 171302387
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
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-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride (CID 171303349) is 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride is Cl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
The InChIKey is GVPZNBLNSFZGJZ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16Br2F3N3.2ClH/c14-8-5-9(12(19)10(15)6-8)11(7-13(16,17)18)21-3-1-20-2-4-21;;/h5-6,11,20H,1-4,7,19H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride?
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride has a molecular weight of 504.02 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride is sourced from PubChem (CID 171303349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).