(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H16ClF5N2O — CID 171174773

IUPAC(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.ClH/c14-9-8(10(15)12(17)13(18)11(9)16)7(1-6-21)20-4-2-19-3-5-20;/h7,19,21H,1-6H2;1H/t7-;/m0./s1
InChIKeyGHZLSKIPHRXCEX-FJXQXJEOSA-N
MW346.73 g/mol
LogP2.13
Rot. Bonds4

About (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174773) has the molecular formula C13H16ClF5N2O and a molecular weight of 346.73 g/mol. Its IUPAC name is (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174773
Molecular FormulaC13H16ClF5N2O
Molecular Weight346.73 g/mol
Exact Mass346.09
IUPAC Name(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.ClH/c14-9-8(10(15)12(17)13(18)11(9)16)7(1-6-21)20-4-2-19-3-5-20;/h7,19,21H,1-6H2;1H/t7-;/m0./s1
InChIKeyGHZLSKIPHRXCEX-FJXQXJEOSA-N
XLogP2.13
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)pentyl]piperazine;hydrochloride
CID 171172183
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174773) is (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.
What is the InChIKey of (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is GHZLSKIPHRXCEX-FJXQXJEOSA-N. The full InChI is InChI=1S/C13H15F5N2O.ClH/c14-9-8(10(15)12(17)13(18)11(9)16)7(1-6-21)20-4-2-19-3-5-20;/h7,19,21H,1-6H2;1H/t7-;/m0./s1.
What are the key properties of (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 346.73 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).