(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C21H28FN2O2+ — CID 6988839

IUPAC(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C21H27FN2O2/c1-16-3-8-21(13-17(16)2)26-15-20(25)14-23-9-11-24(12-10-23)19-6-4-18(22)5-7-19/h3-8,13,20,25H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyIMMKKTUZDDXYNS-FQEVSTJZSA-O
MW359.47 g/mol
LogP1.59
Rot. Bonds6

About (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6988839) has the molecular formula C21H28FN2O2+ and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6988839
Molecular FormulaC21H28FN2O2+
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C21H27FN2O2/c1-16-3-8-21(13-17(16)2)26-15-20(25)14-23-9-11-24(12-10-23)19-6-4-18(22)5-7-19/h3-8,13,20,25H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyIMMKKTUZDDXYNS-FQEVSTJZSA-O
XLogP1.59
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6988602
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 6988839) is (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is IMMKKTUZDDXYNS-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27FN2O2/c1-16-3-8-21(13-17(16)2)26-15-20(25)14-23-9-11-24(12-10-23)19-6-4-18(22)5-7-19/h3-8,13,20,25H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 359.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6988839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).