1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine

C13H16BrF3N2 — CID 171179212

IUPAC1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1Br
InChIInChI=1S/C13H16BrF3N2/c1-9-2-3-10(8-11(9)14)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m1/s1
InChIKeySQIZCCGWVSUKFH-GFCCVEGCSA-N
MW337.18 g/mol
LogP3.27
Rot. Bonds2

About 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine

1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine (PubChem CID 171179212) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
PubChem CID171179212
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1Br
InChIInChI=1S/C13H16BrF3N2/c1-9-2-3-10(8-11(9)14)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m1/s1
InChIKeySQIZCCGWVSUKFH-GFCCVEGCSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182457
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285937
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178281
1-[(1S)-1-(3-bromo-4-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179209

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine (CID 171179212) is 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine is Cc1ccc([C@@H](N2CCNCC2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
The InChIKey is SQIZCCGWVSUKFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-9-2-3-10(8-11(9)14)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine?
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine has a molecular weight of 337.18 g/mol, XLogP of 3.27, 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-methylphenyl)-2,2,2-trifluoroethyl]piperazine is sourced from PubChem (CID 171179212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).