1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride

C19H30ClF3N2O2 — CID 16958212

IUPAC1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCCC(C)(C)OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C19H29F3N2O2.ClH/c1-4-18(2,3)26-14-17(25)13-23-8-10-24(11-9-23)16-7-5-6-15(12-16)19(20,21)22;/h5-7,12,17,25H,4,8-11,13-14H2,1-3H3;1H
InChIKeyLDADXWMVRBERBD-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.82
Rot. Bonds7

About 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride

1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 16958212) has the molecular formula C19H30ClF3N2O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID16958212
Molecular FormulaC19H30ClF3N2O2
Molecular Weight410.91 g/mol
Exact Mass410.19
IUPAC Name1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCCC(C)(C)OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C19H29F3N2O2.ClH/c1-4-18(2,3)26-14-17(25)13-23-8-10-24(11-9-23)16-7-5-6-15(12-16)19(20,21)22;/h5-7,12,17,25H,4,8-11,13-14H2,1-3H3;1H
InChIKeyLDADXWMVRBERBD-UHFFFAOYSA-N
XLogP3.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride with MolForge

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Related Compounds

Terciprazine
CID 68763
Fluciprazine
CID 216227
1-(Cyclohexyloxy)-3-[4-(4-methylphenyl)-1-piperazinyl]-2-propanol
CID 2931390
1-Piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, hydrochloride (1:1)
CID 3041684
4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol
CID 217994
1-(2-Methoxy-ethoxy)-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 645603
1-Piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, acetate (ester), monohydrochloride
CID 3043398
4-(3-Trifluoromethylphenyl)-piperazin-1-yl-ethanol
CID 23331704
1,2-Propanediol, 3-(ethyl(3-methylphenyl)amino)-
CID 101557
1-Piperazineethanol, alpha-(((1-ethynylcyclohexyl)oxy)methyl)-4-(3-(trifluoromethyl)phenyl)-,dihydrochloride
CID 3039522
1-Piperazineethanol, beta-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
CID 3049823
1-Piperazineethanol, beta,beta-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
CID 3049824

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride (CID 16958212) is 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride is CCC(C)(C)OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is LDADXWMVRBERBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2.ClH/c1-4-18(2,3)26-14-17(25)13-23-8-10-24(11-9-23)16-7-5-6-15(12-16)19(20,21)22;/h5-7,12,17,25H,4,8-11,13-14H2,1-3H3;1H.
What are the key properties of 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride?
1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 16958212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).