1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride

C13H19BrClFN2 — CID 171182457

IUPAC1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](CF)N2CCNCC2)cc1Br.Cl
InChIInChI=1S/C13H18BrFN2.ClH/c1-10-2-3-11(8-12(10)14)13(9-15)17-6-4-16-5-7-17;/h2-3,8,13,16H,4-7,9H2,1H3;1H/t13-;/m0./s1
InChIKeyXYTAAJGDCVTCBA-ZOWNYOTGSA-N
MW337.66 g/mol
LogP3.10
Rot. Bonds3

About 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride

1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171182457) has the molecular formula C13H19BrClFN2 and a molecular weight of 337.66 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171182457
Molecular FormulaC13H19BrClFN2
Molecular Weight337.66 g/mol
Exact Mass336.04
IUPAC Name1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](CF)N2CCNCC2)cc1Br.Cl
InChIInChI=1S/C13H18BrFN2.ClH/c1-10-2-3-11(8-12(10)14)13(9-15)17-6-4-16-5-7-17;/h2-3,8,13,16H,4-7,9H2,1H3;1H/t13-;/m0./s1
InChIKeyXYTAAJGDCVTCBA-ZOWNYOTGSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-4-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179209
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260
1-[(1S)-1-(3,4-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181724
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182495
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
(2R)-2-(3-fluoro-4-methylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174363
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride (CID 171182457) is 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride is Cc1ccc([C@H](CF)N2CCNCC2)cc1Br.Cl.
What is the InChIKey of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is XYTAAJGDCVTCBA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18BrFN2.ClH/c1-10-2-3-11(8-12(10)14)13(9-15)17-6-4-16-5-7-17;/h2-3,8,13,16H,4-7,9H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 337.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171182457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).