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

C22H28FN2O2+ — CID 6981428

IUPAC(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O2/c1-2-7-18-8-3-6-11-22(18)27-17-19(26)16-24-12-14-25(15-13-24)21-10-5-4-9-20(21)23/h2-6,8-11,19,26H,1,7,12-17H2/p+1/t19-/m1/s1
InChIKeyVJJXLBGKOZOUEN-LJQANCHMSA-O
MW371.48 g/mol
LogP1.70
Rot. Bonds8

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

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 6981428) has the molecular formula C22H28FN2O2+ and a molecular weight of 371.48 g/mol. Its IUPAC name is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID6981428
Molecular FormulaC22H28FN2O2+
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H27FN2O2/c1-2-7-18-8-3-6-11-22(18)27-17-19(26)16-24-12-14-25(15-13-24)21-10-5-4-9-20(21)23/h2-6,8-11,19,26H,1,7,12-17H2/p+1/t19-/m1/s1
InChIKeyVJJXLBGKOZOUEN-LJQANCHMSA-O
XLogP1.70
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
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
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 6981428) is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is VJJXLBGKOZOUEN-LJQANCHMSA-O. The full InChI is InChI=1S/C22H27FN2O2/c1-2-7-18-8-3-6-11-22(18)27-17-19(26)16-24-12-14-25(15-13-24)21-10-5-4-9-20(21)23/h2-6,8-11,19,26H,1,7,12-17H2/p+1/t19-/m1/s1.
What are the key properties of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 371.48 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 6981428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).