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

C20H19BrClFN2O — CID 73330419

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H19BrClFN2O/c21-17-5-1-15(2-6-17)3-8-20(26)25-11-9-24(10-12-25)14-16-4-7-18(22)13-19(16)23/h1-8,13H,9-12,14H2/b8-3+
InChIKeyRHIPFTQDBGMMRN-FPYGCLRLSA-N
MW437.74 g/mol
LogP4.60
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330419) has the molecular formula C20H19BrClFN2O and a molecular weight of 437.74 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330419
Molecular FormulaC20H19BrClFN2O
Molecular Weight437.74 g/mol
Exact Mass436.04
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H19BrClFN2O/c21-17-5-1-15(2-6-17)3-8-20(26)25-11-9-24(10-12-25)14-16-4-7-18(22)13-19(16)23/h1-8,13H,9-12,14H2/b8-3+
InChIKeyRHIPFTQDBGMMRN-FPYGCLRLSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.74
LogP ≤ 54.60
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-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330419) is (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RHIPFTQDBGMMRN-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H19BrClFN2O/c21-17-5-1-15(2-6-17)3-8-20(26)25-11-9-24(10-12-25)14-16-4-7-18(22)13-19(16)23/h1-8,13H,9-12,14H2/b8-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 437.74 g/mol, XLogP of 4.60, 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-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).