1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine

C13H18BrFN2O — CID 171181757

IUPAC1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
SMILESCOc1ccc(Br)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O/c1-18-13-3-2-10(14)8-11(13)12(9-15)17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9H2,1H3/t12-/m1/s1
InChIKeyXJAHDFZAQILNBZ-GFCCVEGCSA-N
MW317.20 g/mol
LogP2.37
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine

1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine (PubChem CID 171181757) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
PubChem CID171181757
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
SMILESCOc1ccc(Br)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O/c1-18-13-3-2-10(14)8-11(13)12(9-15)17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9H2,1H3/t12-/m1/s1
InChIKeyXJAHDFZAQILNBZ-GFCCVEGCSA-N
XLogP2.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
1-[(1R)-2-fluoro-1-(2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182348
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
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)-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine (CID 171181757) is 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine is COc1ccc(Br)cc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine?
The InChIKey is XJAHDFZAQILNBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-18-13-3-2-10(14)8-11(13)12(9-15)17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine?
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine has a molecular weight of 317.20 g/mol, XLogP of 2.37, 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)-2-fluoroethyl]piperazine is sourced from PubChem (CID 171181757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).