1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C19H23Br2Cl2FN2O2 — CID 45283643

IUPAC1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COc1ccc(Br)cc1Br)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21Br2FN2O2.2ClH/c20-14-1-6-19(18(21)11-14)26-13-17(25)12-23-7-9-24(10-8-23)16-4-2-15(22)3-5-16;;/h1-6,11,17,25H,7-10,12-13H2;2*1H
InChIKeyFMFHMSIYGQLTFG-UHFFFAOYSA-N
MW561.12 g/mol
LogP4.76
Rot. Bonds6

About 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 45283643) has the molecular formula C19H23Br2Cl2FN2O2 and a molecular weight of 561.12 g/mol. Its IUPAC name is 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID45283643
Molecular FormulaC19H23Br2Cl2FN2O2
Molecular Weight561.12 g/mol
Exact Mass557.95
IUPAC Name1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COc1ccc(Br)cc1Br)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21Br2FN2O2.2ClH/c20-14-1-6-19(18(21)11-14)26-13-17(25)12-23-7-9-24(10-8-23)16-4-2-15(22)3-5-16;;/h1-6,11,17,25H,7-10,12-13H2;2*1H
InChIKeyFMFHMSIYGQLTFG-UHFFFAOYSA-N
XLogP4.76
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.12
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
CID 45283603
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 21349945

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 45283643) is 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(COc1ccc(Br)cc1Br)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is FMFHMSIYGQLTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2FN2O2.2ClH/c20-14-1-6-19(18(21)11-14)26-13-17(25)12-23-7-9-24(10-8-23)16-4-2-15(22)3-5-16;;/h1-6,11,17,25H,7-10,12-13H2;2*1H.
What are the key properties of 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 561.12 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).