(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H18Cl2F2N2O — CID 171173923

IUPAC(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-13-10(16)2-1-9(15)12(13)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m1./s1
InChIKeyGNZYIHMOXMBCJI-RFVHGSKJSA-N
MW327.20 g/mol
LogP2.37
Rot. Bonds4

About (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171173923) has the molecular formula C13H18Cl2F2N2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171173923
Molecular FormulaC13H18Cl2F2N2O
Molecular Weight327.20 g/mol
Exact Mass326.08
IUPAC Name(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-13-10(16)2-1-9(15)12(13)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m1./s1
InChIKeyGNZYIHMOXMBCJI-RFVHGSKJSA-N
XLogP2.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.37
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

(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171173923) is (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is GNZYIHMOXMBCJI-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H17ClF2N2O.ClH/c14-13-10(16)2-1-9(15)12(13)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m1./s1.
What are the key properties of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 327.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171173923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).