1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C12H14BrCl2F3N2 — CID 171179093

IUPAC1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H13BrClF3N2.ClH/c13-9-7-8(1-2-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;/h1-2,7,11,18H,3-6H2;1H/t11-;/m1./s1
InChIKeyPTIAUJJSQVTEAE-RFVHGSKJSA-N
MW394.06 g/mol
LogP4.03
Rot. Bonds2

About 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171179093) has the molecular formula C12H14BrCl2F3N2 and a molecular weight of 394.06 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171179093
Molecular FormulaC12H14BrCl2F3N2
Molecular Weight394.06 g/mol
Exact Mass391.97
IUPAC Name1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H13BrClF3N2.ClH/c13-9-7-8(1-2-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;/h1-2,7,11,18H,3-6H2;1H/t11-;/m1./s1
InChIKeyPTIAUJJSQVTEAE-RFVHGSKJSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
1-[(1R)-1-(3-bromo-4-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171289468
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171179093) is 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is Cl.FC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is PTIAUJJSQVTEAE-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H13BrClF3N2.ClH/c13-9-7-8(1-2-10(9)14)11(12(15,16)17)19-5-3-18-4-6-19;/h1-2,7,11,18H,3-6H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 394.06 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171179093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).