1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

C14H19BrClF3N2O2 — CID 171175621

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(OC)c1Br.Cl
InChIInChI=1S/C14H18BrF3N2O2.ClH/c1-21-10-7-9(8-11(22-2)12(10)15)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19H,3-6H2,1-2H3;1H/t13-;/m0./s1
InChIKeyGWDSTQQXJSNGQE-ZOWNYOTGSA-N
MW419.67 g/mol
LogP3.40
Rot. Bonds4

About 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171175621) has the molecular formula C14H19BrClF3N2O2 and a molecular weight of 419.67 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171175621
Molecular FormulaC14H19BrClF3N2O2
Molecular Weight419.67 g/mol
Exact Mass418.03
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(OC)c1Br.Cl
InChIInChI=1S/C14H18BrF3N2O2.ClH/c1-21-10-7-9(8-11(22-2)12(10)15)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19H,3-6H2,1-2H3;1H/t13-;/m0./s1
InChIKeyGWDSTQQXJSNGQE-ZOWNYOTGSA-N
XLogP3.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
1-[(1S)-1-(3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171286289
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171175621) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is COc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(OC)c1Br.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is GWDSTQQXJSNGQE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2.ClH/c1-21-10-7-9(8-11(22-2)12(10)15)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19H,3-6H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 419.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171175621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).