1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

C14H19BrClF3N2O — CID 171163473

IUPAC1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](CC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C14H18BrF3N2O.ClH/c1-21-13-3-2-10(15)8-11(13)12(9-14(16,17)18)20-6-4-19-5-7-20;/h2-3,8,12,19H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyXAVCWNJJKOCRHD-YDALLXLXSA-N
MW403.67 g/mol
LogP3.78
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171163473) has the molecular formula C14H19BrClF3N2O and a molecular weight of 403.67 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171163473
Molecular FormulaC14H19BrClF3N2O
Molecular Weight403.67 g/mol
Exact Mass402.03
IUPAC Name1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](CC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C14H18BrF3N2O.ClH/c1-21-13-3-2-10(15)8-11(13)12(9-14(16,17)18)20-6-4-19-5-7-20;/h2-3,8,12,19H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyXAVCWNJJKOCRHD-YDALLXLXSA-N
XLogP3.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1S)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propyl]piperazine
CID 171163041
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171303090
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171163473) is 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is COc1ccc(Br)cc1[C@H](CC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is XAVCWNJJKOCRHD-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrF3N2O.ClH/c1-21-13-3-2-10(15)8-11(13)12(9-14(16,17)18)20-6-4-19-5-7-20;/h2-3,8,12,19H,4-7,9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 403.67 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171163473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).