1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride

C12H17Br2Cl2FN2 — CID 171296260

IUPAC1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15Br2FN2.2ClH/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyWODBOMJLEASUAZ-CURYUGHLSA-N
MW438.99 g/mol
LogP3.97
Rot. Bonds3

About 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171296260) has the molecular formula C12H17Br2Cl2FN2 and a molecular weight of 438.99 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171296260
Molecular FormulaC12H17Br2Cl2FN2
Molecular Weight438.99 g/mol
Exact Mass435.91
IUPAC Name1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15Br2FN2.2ClH/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyWODBOMJLEASUAZ-CURYUGHLSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.99
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182457
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1S)-1-(3,4-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181724
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride (CID 171296260) is 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1ccc(Br)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is WODBOMJLEASUAZ-CURYUGHLSA-N. The full InChI is InChI=1S/C12H15Br2FN2.2ClH/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 438.99 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).