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

C14H21BrClFN2O2 — CID 171181783

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCOc1cc([C@@H](CF)N2CCNCC2)cc(OC)c1Br.Cl
InChIInChI=1S/C14H20BrFN2O2.ClH/c1-19-12-7-10(8-13(20-2)14(12)15)11(9-16)18-5-3-17-4-6-18;/h7-8,11,17H,3-6,9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWQYDZMPCLDLNQI-RFVHGSKJSA-N
MW383.69 g/mol
LogP2.80
Rot. Bonds5

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

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171181783) has the molecular formula C14H21BrClFN2O2 and a molecular weight of 383.69 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171181783
Molecular FormulaC14H21BrClFN2O2
Molecular Weight383.69 g/mol
Exact Mass382.05
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCOc1cc([C@@H](CF)N2CCNCC2)cc(OC)c1Br.Cl
InChIInChI=1S/C14H20BrFN2O2.ClH/c1-19-12-7-10(8-13(20-2)14(12)15)11(9-16)18-5-3-17-4-6-18;/h7-8,11,17H,3-6,9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWQYDZMPCLDLNQI-RFVHGSKJSA-N
XLogP2.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
1-[(1S)-1-(3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171286292
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride (CID 171181783) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride is COc1cc([C@@H](CF)N2CCNCC2)cc(OC)c1Br.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is WQYDZMPCLDLNQI-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20BrFN2O2.ClH/c1-19-12-7-10(8-13(20-2)14(12)15)11(9-16)18-5-3-17-4-6-18;/h7-8,11,17H,3-6,9H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 383.69 g/mol, XLogP of 2.80, 5 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-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).