1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C21H29FN2O2 — CID 16805662

IUPAC1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3F)CC2)CCCCC1
InChIInChI=1S/C21H29FN2O2/c1-2-21(10-6-3-7-11-21)26-17-18(25)16-23-12-14-24(15-13-23)20-9-5-4-8-19(20)22/h1,4-5,8-9,18,25H,3,6-7,10-17H2
InChIKeyUXUBEUMTKHWTPC-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.66
Rot. Bonds6

About 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 16805662) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID16805662
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESC#CC1(OCC(O)CN2CCN(c3ccccc3F)CC2)CCCCC1
InChIInChI=1S/C21H29FN2O2/c1-2-21(10-6-3-7-11-21)26-17-18(25)16-23-12-14-24(15-13-23)20-9-5-4-8-19(20)22/h1,4-5,8-9,18,25H,3,6-7,10-17H2
InChIKeyUXUBEUMTKHWTPC-UHFFFAOYSA-N
XLogP2.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 16805662) is 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is C#CC1(OCC(O)CN2CCN(c3ccccc3F)CC2)CCCCC1.
What is the InChIKey of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is UXUBEUMTKHWTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-2-21(10-6-3-7-11-21)26-17-18(25)16-23-12-14-24(15-13-23)20-9-5-4-8-19(20)22/h1,4-5,8-9,18,25H,3,6-7,10-17H2.
What are the key properties of 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 360.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclohexyl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 16805662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).