(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H19Cl2FN2O — CID 171174371

IUPAC(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClFN2O.ClH/c14-11-7-10(8-12(15)9-11)13(1-6-18)17-4-2-16-3-5-17;/h7-9,13,16,18H,1-6H2;1H/t13-;/m0./s1
InChIKeyULEBNFKVQMDZHC-ZOWNYOTGSA-N
MW309.21 g/mol
LogP2.23
Rot. Bonds4

About (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174371) has the molecular formula C13H19Cl2FN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174371
Molecular FormulaC13H19Cl2FN2O
Molecular Weight309.21 g/mol
Exact Mass308.09
IUPAC Name(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18ClFN2O.ClH/c14-11-7-10(8-12(15)9-11)13(1-6-18)17-4-2-16-3-5-17;/h7-9,13,16,18H,1-6H2;1H/t13-;/m0./s1
InChIKeyULEBNFKVQMDZHC-ZOWNYOTGSA-N
XLogP2.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302675
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(2S)-2-(3,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173593
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
1-[(1S)-1-(3,5-difluorophenyl)-3-fluoropropyl]piperazine
CID 171164456
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174371) is (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ULEBNFKVQMDZHC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18ClFN2O.ClH/c14-11-7-10(8-12(15)9-11)13(1-6-18)17-4-2-16-3-5-17;/h7-9,13,16,18H,1-6H2;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 309.21 g/mol, XLogP of 2.23, 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-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).