2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol

C12H15Cl3N2O — CID 3955467

IUPAC2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol
SMILESOC(CN1CCNCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl3N2O/c13-9-2-1-8(11(14)12(9)15)10(18)7-17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2
InChIKeyXBENHYACVIFNJH-UHFFFAOYSA-N
MW309.62 g/mol
LogP2.59
Rot. Bonds3

About 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol

2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol (PubChem CID 3955467) has the molecular formula C12H15Cl3N2O and a molecular weight of 309.62 g/mol. Its IUPAC name is 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol.

Molecular Properties

Compound Name2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol
PubChem CID3955467
Molecular FormulaC12H15Cl3N2O
Molecular Weight309.62 g/mol
Exact Mass308.02
IUPAC Name2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol
SMILESOC(CN1CCNCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl3N2O/c13-9-2-1-8(11(14)12(9)15)10(18)7-17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2
InChIKeyXBENHYACVIFNJH-UHFFFAOYSA-N
XLogP2.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 4580010
4-(1-hydroxy-2-piperazin-1-ylethyl)-2,3-dimethylphenol
CID 82266503
1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
1-(4-iodophenyl)-2-piperazin-1-ylethanol
CID 3894753
1-(1-methylpyrrol-3-yl)-2-piperazin-1-ylethanol
CID 82283971
1-(7-fluoro-1H-indol-3-yl)-2-piperazin-1-ylethanol
CID 82277631
1-(1-benzothiophen-3-yl)-2-piperazin-1-ylethanol;hydrochloride
CID 67083410
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
1-(2-methoxy-4,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 5136943
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445
1-(5-methylfuran-2-yl)-2-piperazin-1-ylethanol
CID 3494816
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol?
The IUPAC name of 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol (CID 3955467) is 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol.
What is the SMILES notation for 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol?
The canonical SMILES for 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol is OC(CN1CCNCC1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol?
The InChIKey is XBENHYACVIFNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O/c13-9-2-1-8(11(14)12(9)15)10(18)7-17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2.
What are the key properties of 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol?
2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol has a molecular weight of 309.62 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol is sourced from PubChem (CID 3955467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).