1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C14H18BrCl2F3N2 — CID 171169392

IUPAC1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C14H17BrClF3N2.ClH/c15-12-9-10(16)1-2-11(12)13(3-4-14(17,18)19)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m1./s1
InChIKeyIWFSPAMPCYXOOX-BTQNPOSSSA-N
MW422.12 g/mol
LogP4.81
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171169392) has the molecular formula C14H18BrCl2F3N2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171169392
Molecular FormulaC14H18BrCl2F3N2
Molecular Weight422.12 g/mol
Exact Mass420.00
IUPAC Name1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C14H17BrClF3N2.ClH/c15-12-9-10(16)1-2-11(12)13(3-4-14(17,18)19)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m1./s1
InChIKeyIWFSPAMPCYXOOX-BTQNPOSSSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171169392) is 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is IWFSPAMPCYXOOX-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H17BrClF3N2.ClH/c15-12-9-10(16)1-2-11(12)13(3-4-14(17,18)19)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 422.12 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171169392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).