(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride

C13H18Cl4N2O — CID 171189293

IUPAC(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.OCC[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H17Cl3N2O.ClH/c14-9-7-10(13(16)11(15)8-9)12(1-6-19)18-4-2-17-3-5-18;/h7-8,12,17,19H,1-6H2;1H/t12-;/m1./s1
InChIKeyXHLKZBFZXDWHLY-UTONKHPSSA-N
MW360.11 g/mol
LogP3.40
Rot. Bonds4

About (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride

(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride (PubChem CID 171189293) has the molecular formula C13H18Cl4N2O and a molecular weight of 360.11 g/mol. Its IUPAC name is (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
PubChem CID171189293
Molecular FormulaC13H18Cl4N2O
Molecular Weight360.11 g/mol
Exact Mass358.02
IUPAC Name(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.OCC[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H17Cl3N2O.ClH/c14-9-7-10(13(16)11(15)8-9)12(1-6-19)18-4-2-17-3-5-18;/h7-8,12,17,19H,1-6H2;1H/t12-;/m1./s1
InChIKeyXHLKZBFZXDWHLY-UTONKHPSSA-N
XLogP3.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
1-[(1S)-4-methyl-1-(2,3,5-trichlorophenyl)pentyl]piperazine
CID 171310469
1-[(1R)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171308316
1-[(1S)-1-(2,3,5-trichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309614
1-[(1R)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171295322
1-[(1S)-2-cyclopropyl-1-(2,3,5-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171282702
(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174371
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol
CID 171190927
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923

Frequently Asked Questions

What is the IUPAC name of (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride (CID 171189293) is (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride is Cl.OCC[C@H](c1cc(Cl)cc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride?
The InChIKey is XHLKZBFZXDWHLY-UTONKHPSSA-N. The full InChI is InChI=1S/C13H17Cl3N2O.ClH/c14-9-7-10(13(16)11(15)8-9)12(1-6-19)18-4-2-17-3-5-18;/h7-8,12,17,19H,1-6H2;1H/t12-;/m1./s1.
What are the key properties of (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride?
(3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 360.11 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-piperazin-1-yl-3-(2,3,5-trichlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171189293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).