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

C20H26FN2O3+ — CID 6960306

IUPAC(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H25FN2O3/c1-25-17-6-8-18(9-7-17)26-15-16(24)14-22-10-12-23(13-11-22)20-5-3-2-4-19(20)21/h2-9,16,24H,10-15H2,1H3/p+1/t16-/m1/s1
InChIKeySHOIRQHPPVCKKS-MRXNPFEDSA-O
MW361.44 g/mol
LogP0.98
Rot. Bonds7

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

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 6960306) has the molecular formula C20H26FN2O3+ and a molecular weight of 361.44 g/mol. Its IUPAC name is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID6960306
Molecular FormulaC20H26FN2O3+
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H25FN2O3/c1-25-17-6-8-18(9-7-17)26-15-16(24)14-22-10-12-23(13-11-22)20-5-3-2-4-19(20)21/h2-9,16,24H,10-15H2,1H3/p+1/t16-/m1/s1
InChIKeySHOIRQHPPVCKKS-MRXNPFEDSA-O
XLogP0.98
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
(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
(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-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(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
(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-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol (CID 6960306) is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is SHOIRQHPPVCKKS-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H25FN2O3/c1-25-17-6-8-18(9-7-17)26-15-16(24)14-22-10-12-23(13-11-22)20-5-3-2-4-19(20)21/h2-9,16,24H,10-15H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 361.44 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 6960306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).