(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C16H25ClF2N2O3 — CID 171177632

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCOc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C16H24F2N2O3.ClH/c1-3-23-13-5-4-12(10-14(13)22-2)15(16(17,18)11-21)20-8-6-19-7-9-20;/h4-5,10,15,19,21H,3,6-9,11H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUGBIHYOEXWDFOG-RSAXXLAASA-N
MW366.84 g/mol
LogP2.09
Rot. Bonds7

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171177632) has the molecular formula C16H25ClF2N2O3 and a molecular weight of 366.84 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171177632
Molecular FormulaC16H25ClF2N2O3
Molecular Weight366.84 g/mol
Exact Mass366.15
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCOc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1OC.Cl
InChIInChI=1S/C16H24F2N2O3.ClH/c1-3-23-13-5-4-12(10-14(13)22-2)15(16(17,18)11-21)20-8-6-19-7-9-20;/h4-5,10,15,19,21H,3,6-9,11H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUGBIHYOEXWDFOG-RSAXXLAASA-N
XLogP2.09
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-ethoxyphenol;hydrochloride
CID 171178730
[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
CID 171190163
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171250430
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171177632) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is CCOc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1OC.Cl.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is UGBIHYOEXWDFOG-RSAXXLAASA-N. The full InChI is InChI=1S/C16H24F2N2O3.ClH/c1-3-23-13-5-4-12(10-14(13)22-2)15(16(17,18)11-21)20-8-6-19-7-9-20;/h4-5,10,15,19,21H,3,6-9,11H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 366.84 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171177632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).