2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol

C17H27FN2O2 — CID 99963545

IUPAC2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOCCN1CCN(Cc2ccccc2F)[C@@H](CCO)C1
InChIInChI=1S/C17H27FN2O2/c1-2-22-12-10-19-8-9-20(16(14-19)7-11-21)13-15-5-3-4-6-17(15)18/h3-6,16,21H,2,7-14H2,1H3/t16-/m0/s1
InChIKeyKRSMHEJNKKJNEM-INIZCTEOSA-N
MW310.41 g/mol
LogP1.73
Rot. Bonds8

About 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 99963545) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID99963545
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOCCN1CCN(Cc2ccccc2F)[C@@H](CCO)C1
InChIInChI=1S/C17H27FN2O2/c1-2-22-12-10-19-8-9-20(16(14-19)7-11-21)13-15-5-3-4-6-17(15)18/h3-6,16,21H,2,7-14H2,1H3/t16-/m0/s1
InChIKeyKRSMHEJNKKJNEM-INIZCTEOSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 99963545) is 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is CCOCCN1CCN(Cc2ccccc2F)[C@@H](CCO)C1.
What is the InChIKey of 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KRSMHEJNKKJNEM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-2-22-12-10-19-8-9-20(16(14-19)7-11-21)13-15-5-3-4-6-17(15)18/h3-6,16,21H,2,7-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 310.41 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 99963545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).