1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C21H28FN2O2+ — CID 4750450

IUPAC1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OCC(O)C[NH+]2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H27FN2O2/c1-16-11-17(2)13-19(12-16)26-15-18(25)14-23-7-9-24(10-8-23)21-6-4-3-5-20(21)22/h3-6,11-13,18,25H,7-10,14-15H2,1-2H3/p+1
InChIKeyQRALGUTWFPHTDM-UHFFFAOYSA-O
MW359.47 g/mol
LogP1.59
Rot. Bonds6

About 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 4750450) has the molecular formula C21H28FN2O2+ and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID4750450
Molecular FormulaC21H28FN2O2+
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)cc(OCC(O)C[NH+]2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H27FN2O2/c1-16-11-17(2)13-19(12-16)26-15-18(25)14-23-7-9-24(10-8-23)21-6-4-3-5-20(21)22/h3-6,11-13,18,25H,7-10,14-15H2,1-2H3/p+1
InChIKeyQRALGUTWFPHTDM-UHFFFAOYSA-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

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Related Compounds

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6981448
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 4750450) is 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is Cc1cc(C)cc(OCC(O)C[NH+]2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is QRALGUTWFPHTDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN2O2/c1-16-11-17(2)13-19(12-16)26-15-18(25)14-23-7-9-24(10-8-23)21-6-4-3-5-20(21)22/h3-6,11-13,18,25H,7-10,14-15H2,1-2H3/p+1.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
1-(3,5-dimethylphenoxy)-3-[4-(2-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 1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 4750450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).