1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C14H19BrCl2F4N2 — CID 171302451

IUPAC1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2.2ClH/c15-10-1-2-12(16)11(9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyYNJVSTRIQOBXMF-GXKRWWSZSA-N
MW442.12 g/mol
LogP4.72
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302451) has the molecular formula C14H19BrCl2F4N2 and a molecular weight of 442.12 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302451
Molecular FormulaC14H19BrCl2F4N2
Molecular Weight442.12 g/mol
Exact Mass440.00
IUPAC Name1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2.2ClH/c15-10-1-2-12(16)11(9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyYNJVSTRIQOBXMF-GXKRWWSZSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302451) is 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Br)cc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is YNJVSTRIQOBXMF-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17BrF4N2.2ClH/c15-10-1-2-12(16)11(9-10)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 442.12 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).