(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C20H20BrFN2O — CID 73330406

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H20BrFN2O/c21-18-7-4-16(5-8-18)6-9-20(25)24-12-10-23(11-13-24)15-17-2-1-3-19(22)14-17/h1-9,14H,10-13,15H2/b9-6+
InChIKeyHPOXRCFXWZCEDR-RMKNXTFCSA-N
MW403.30 g/mol
LogP3.95
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330406) has the molecular formula C20H20BrFN2O and a molecular weight of 403.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330406
Molecular FormulaC20H20BrFN2O
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H20BrFN2O/c21-18-7-4-16(5-8-18)6-9-20(25)24-12-10-23(11-13-24)15-17-2-1-3-19(22)14-17/h1-9,14H,10-13,15H2/b9-6+
InChIKeyHPOXRCFXWZCEDR-RMKNXTFCSA-N
XLogP3.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330406) is (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HPOXRCFXWZCEDR-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20BrFN2O/c21-18-7-4-16(5-8-18)6-9-20(25)24-12-10-23(11-13-24)15-17-2-1-3-19(22)14-17/h1-9,14H,10-13,15H2/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).