2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

C17H20BrFN2O3 — CID 47059487

IUPAC2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H20BrFN2O3/c18-13-10-12(3-4-14(13)19)11-16(22)20-5-7-21(8-6-20)17(23)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2
InChIKeyFSWUVBILTPMUSG-UHFFFAOYSA-N
MW399.26 g/mol
LogP1.98
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 47059487) has the molecular formula C17H20BrFN2O3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID47059487
Molecular FormulaC17H20BrFN2O3
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H20BrFN2O3/c18-13-10-12(3-4-14(13)19)11-16(22)20-5-7-21(8-6-20)17(23)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2
InChIKeyFSWUVBILTPMUSG-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (CID 47059487) is 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(F)c(Br)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is FSWUVBILTPMUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3/c18-13-10-12(3-4-14(13)19)11-16(22)20-5-7-21(8-6-20)17(23)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 399.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 47059487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).