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

C13H18Cl2F2N2O — CID 171174588

IUPAC(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m0./s1
InChIKeyFWSYVCUYASACMI-MERQFXBCSA-N
MW327.20 g/mol
LogP2.37
Rot. Bonds4

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

(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174588) has the molecular formula C13H18Cl2F2N2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174588
Molecular FormulaC13H18Cl2F2N2O
Molecular Weight327.20 g/mol
Exact Mass326.08
IUPAC Name(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H17ClF2N2O.ClH/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m0./s1
InChIKeyFWSYVCUYASACMI-MERQFXBCSA-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

1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174773
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174588) is (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is FWSYVCUYASACMI-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17ClF2N2O.ClH/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18;/h1-2,11,17,19H,3-8H2;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3-chloro-2,6-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 (3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).