(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H19Cl2F3N2O — CID 171174500

IUPAC(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18ClF3N2O.ClH/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-8-21)20-6-4-19-5-7-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1
InChIKeyQXYRTTOVBCEEMC-ZOWNYOTGSA-N
MW359.22 g/mol
LogP3.11
Rot. Bonds4

About (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174500) has the molecular formula C14H19Cl2F3N2O and a molecular weight of 359.22 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174500
Molecular FormulaC14H19Cl2F3N2O
Molecular Weight359.22 g/mol
Exact Mass358.08
IUPAC Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18ClF3N2O.ClH/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-8-21)20-6-4-19-5-7-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1
InChIKeyQXYRTTOVBCEEMC-ZOWNYOTGSA-N
XLogP3.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171165361
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174262
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174500) is (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is QXYRTTOVBCEEMC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18ClF3N2O.ClH/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-8-21)20-6-4-19-5-7-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 359.22 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).