(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

C18H23BrFN2O2+ — CID 9167687

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CC[NH+](C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/p+1/b6-3+/t16-/m1/s1
InChIKeyORCRMGOCSUAHPM-WUTVXBCWSA-O
MW398.30 g/mol
LogP1.51
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9167687) has the molecular formula C18H23BrFN2O2+ and a molecular weight of 398.30 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9167687
Molecular FormulaC18H23BrFN2O2+
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CC[NH+](C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/p+1/b6-3+/t16-/m1/s1
InChIKeyORCRMGOCSUAHPM-WUTVXBCWSA-O
XLogP1.51
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 4815935
(Z)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6214664
(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964670
(E)-3-(5-bromo-2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964672
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972256
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 8276210
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 8276213
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9167678
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167679
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9467364
(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9467368

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9167687) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CC[NH+](C[C@H]2CCCO2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is ORCRMGOCSUAHPM-WUTVXBCWSA-O. The full InChI is InChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/p+1/b6-3+/t16-/m1/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 398.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9167687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).