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

C23H32FN2O2+ — CID 6959952

IUPAC(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN2O2/c1-23(2,3)19-8-4-7-11-22(19)28-17-18(27)16-25-12-14-26(15-13-25)21-10-6-5-9-20(21)24/h4-11,18,27H,12-17H2,1-3H3/p+1/t18-/m1/s1
InChIKeyULOUNIZDVMGORF-GOSISDBHSA-O
MW387.52 g/mol
LogP2.27
Rot. Bonds6

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

(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6959952) has the molecular formula C23H32FN2O2+ and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6959952
Molecular FormulaC23H32FN2O2+
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN2O2/c1-23(2,3)19-8-4-7-11-22(19)28-17-18(27)16-25-12-14-26(15-13-25)21-10-6-5-9-20(21)24/h4-11,18,27H,12-17H2,1-3H3/p+1/t18-/m1/s1
InChIKeyULOUNIZDVMGORF-GOSISDBHSA-O
XLogP2.27
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.27
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-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 6959952) is (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is CC(C)(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is ULOUNIZDVMGORF-GOSISDBHSA-O. The full InChI is InChI=1S/C23H31FN2O2/c1-23(2,3)19-8-4-7-11-22(19)28-17-18(27)16-25-12-14-26(15-13-25)21-10-6-5-9-20(21)24/h4-11,18,27H,12-17H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6959952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).