(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C21H28FN2O2+ — CID 8890798

IUPAC(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCCc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H27FN2O2/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22/h3-9,14,18,25H,2,10-13,15-16H2,1H3/p+1/t18-/m1/s1
InChIKeyIJFOGBROIKLYAP-GOSISDBHSA-O
MW359.47 g/mol
LogP1.53
Rot. Bonds7

About (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 8890798) has the molecular formula C21H28FN2O2+ and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID8890798
Molecular FormulaC21H28FN2O2+
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCCc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H27FN2O2/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22/h3-9,14,18,25H,2,10-13,15-16H2,1H3/p+1/t18-/m1/s1
InChIKeyIJFOGBROIKLYAP-GOSISDBHSA-O
XLogP1.53
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(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
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol
CID 4555412
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
CID 18778135
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 8890798) is (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is CCc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is IJFOGBROIKLYAP-GOSISDBHSA-O. The full InChI is InChI=1S/C21H27FN2O2/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22/h3-9,14,18,25H,2,10-13,15-16H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 359.47 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 8890798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).