(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C17H27FN2O2 — CID 42588270

IUPAC(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H27FN2O2/c1-2-3-12-22-14-15(21)13-19-8-10-20(11-9-19)17-7-5-4-6-16(17)18/h4-7,15,21H,2-3,8-14H2,1H3/t15-/m0/s1
InChIKeyKMDJOGMZMCEXJD-HNNXBMFYSA-N
MW310.41 g/mol
LogP2.13
Rot. Bonds8

About (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 42588270) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID42588270
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H27FN2O2/c1-2-3-12-22-14-15(21)13-19-8-10-20(11-9-19)17-7-5-4-6-16(17)18/h4-7,15,21H,2-3,8-14H2,1H3/t15-/m0/s1
InChIKeyKMDJOGMZMCEXJD-HNNXBMFYSA-N
XLogP2.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 42588270) is (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is CCCCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is KMDJOGMZMCEXJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-2-3-12-22-14-15(21)13-19-8-10-20(11-9-19)17-7-5-4-6-16(17)18/h4-7,15,21H,2-3,8-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 310.41 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42588270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).