1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol

C21H23FN2O2 — CID 87295263

IUPAC1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(F)cc1)c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C21H23FN2O2/c1-2-21(26,17-3-7-19(22)8-4-17)18-5-9-20(10-6-18)24-13-11-23(12-14-24)15-16-25/h1,3-10,25-26H,11-16H2
InChIKeyJZBAAMDYAMNLNJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.81
Rot. Bonds5

About 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol

1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol (PubChem CID 87295263) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol
PubChem CID87295263
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(F)cc1)c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C21H23FN2O2/c1-2-21(26,17-3-7-19(22)8-4-17)18-5-9-20(10-6-18)24-13-11-23(12-14-24)15-16-25/h1,3-10,25-26H,11-16H2
InChIKeyJZBAAMDYAMNLNJ-UHFFFAOYSA-N
XLogP1.81
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol (CID 87295263) is 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol is C#CC(O)(c1ccc(F)cc1)c1ccc(N2CCN(CCO)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol?
The InChIKey is JZBAAMDYAMNLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-2-21(26,17-3-7-19(22)8-4-17)18-5-9-20(10-6-18)24-13-11-23(12-14-24)15-16-25/h1,3-10,25-26H,11-16H2.
What are the key properties of 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol?
1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol has a molecular weight of 354.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 87295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).