4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one

C17H25FN2O2 — CID 75396981

IUPAC4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCOc2cccc(F)c2)C(C)CN1C
InChIInChI=1S/C17H25FN2O2/c1-13-12-20(14(2)11-19(13)3)17(21)8-5-9-22-16-7-4-6-15(18)10-16/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
InChIKeyUSOKRAXSLCQXGJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.54
Rot. Bonds5

About 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one

4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 75396981) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID75396981
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCOc2cccc(F)c2)C(C)CN1C
InChIInChI=1S/C17H25FN2O2/c1-13-12-20(14(2)11-19(13)3)17(21)8-5-9-22-16-7-4-6-15(18)10-16/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
InChIKeyUSOKRAXSLCQXGJ-UHFFFAOYSA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 75396981) is 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one is CC1CN(C(=O)CCCOc2cccc(F)c2)C(C)CN1C.
What is the InChIKey of 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is USOKRAXSLCQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13-12-20(14(2)11-19(13)3)17(21)8-5-9-22-16-7-4-6-15(18)10-16/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3.
What are the key properties of 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 75396981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).