1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C13H17BrClF3N2O — CID 171178852

IUPAC1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m1./s1
InChIKeyGHYBDGYIFYHOPJ-UTONKHPSSA-N
MW389.64 g/mol
LogP3.39
Rot. Bonds3

About 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171178852) has the molecular formula C13H17BrClF3N2O and a molecular weight of 389.64 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171178852
Molecular FormulaC13H17BrClF3N2O
Molecular Weight389.64 g/mol
Exact Mass388.02
IUPAC Name1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m1./s1
InChIKeyGHYBDGYIFYHOPJ-UTONKHPSSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190515
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171178852) is 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is COc1ccc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is GHYBDGYIFYHOPJ-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.ClH/c1-20-11-3-2-9(14)8-10(11)12(13(15,16)17)19-6-4-18-5-7-19;/h2-3,8,12,18H,4-7H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 389.64 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171178852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).