1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C24H30FNO3 — CID 138959643

IUPAC1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO3/c1-2-5-18-6-3-4-7-23(18)29-17-22(27)16-26-14-12-20(13-15-26)24(28)19-8-10-21(25)11-9-19/h2-4,6-11,20,22,24,27-28H,1,5,12-17H2
InChIKeyDWRNNLMKJPQYDY-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.74
Rot. Bonds9

About 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 138959643) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID138959643
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO3/c1-2-5-18-6-3-4-7-23(18)29-17-22(27)16-26-14-12-20(13-15-26)24(28)19-8-10-21(25)11-9-19/h2-4,6-11,20,22,24,27-28H,1,5,12-17H2
InChIKeyDWRNNLMKJPQYDY-UHFFFAOYSA-N
XLogP3.74
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 138959573
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959584
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-(2,6-dimethylmorpholin-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol chloride
CID 21236664
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
CID 3401114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 138959643) is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is DWRNNLMKJPQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-2-5-18-6-3-4-7-23(18)29-17-22(27)16-26-14-12-20(13-15-26)24(28)19-8-10-21(25)11-9-19/h2-4,6-11,20,22,24,27-28H,1,5,12-17H2.
What are the key properties of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 399.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 138959643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).