2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol

C18H28ClFN2O — CID 45192129

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2ccc(F)cc2Cl)CC1CCO
InChIInChI=1S/C18H28ClFN2O/c1-18(2,3)13-22-8-7-21(12-16(22)6-9-23)11-14-4-5-15(20)10-17(14)19/h4-5,10,16,23H,6-9,11-13H2,1-3H3
InChIKeyDJSCSJSKOOEPLI-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol

2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol (PubChem CID 45192129) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
PubChem CID45192129
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2ccc(F)cc2Cl)CC1CCO
InChIInChI=1S/C18H28ClFN2O/c1-18(2,3)13-22-8-7-21(12-16(22)6-9-23)11-14-4-5-15(20)10-17(14)19/h4-5,10,16,23H,6-9,11-13H2,1-3H3
InChIKeyDJSCSJSKOOEPLI-UHFFFAOYSA-N
XLogP3.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol (CID 45192129) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol is CC(C)(C)CN1CCN(Cc2ccc(F)cc2Cl)CC1CCO.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The InChIKey is DJSCSJSKOOEPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN2O/c1-18(2,3)13-22-8-7-21(12-16(22)6-9-23)11-14-4-5-15(20)10-17(14)19/h4-5,10,16,23H,6-9,11-13H2,1-3H3.
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol has a molecular weight of 342.89 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45192129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).