(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol

C18H21BrClN2O+ — CID 7036655

IUPAC(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO[C@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O/c19-15-6-4-14(5-7-15)18(23)13-21-8-10-22(11-9-21)17-3-1-2-16(20)12-17/h1-7,12,18,23H,8-11,13H2/p+1/t18-/m1/s1
InChIKeyFBLXGXZXGWUZBO-GOSISDBHSA-O
MW396.74 g/mol
LogP2.54
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol

(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol (PubChem CID 7036655) has the molecular formula C18H21BrClN2O+ and a molecular weight of 396.74 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
PubChem CID7036655
Molecular FormulaC18H21BrClN2O+
Molecular Weight396.74 g/mol
Exact Mass395.05
IUPAC Name(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO[C@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O/c19-15-6-4-14(5-7-15)18(23)13-21-8-10-22(11-9-21)17-3-1-2-16(20)12-17/h1-7,12,18,23H,8-11,13H2/p+1/t18-/m1/s1
InChIKeyFBLXGXZXGWUZBO-GOSISDBHSA-O
XLogP2.54
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanol
CID 2767002
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-2-(methylamino)ethanol
CID 83971882
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol (CID 7036655) is (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol is O[C@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is FBLXGXZXGWUZBO-GOSISDBHSA-O. The full InChI is InChI=1S/C18H20BrClN2O/c19-15-6-4-14(5-7-15)18(23)13-21-8-10-22(11-9-21)17-3-1-2-16(20)12-17/h1-7,12,18,23H,8-11,13H2/p+1/t18-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol?
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 396.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 7036655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).