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

C20H20BrFN2O — CID 73330416

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H20BrFN2O/c21-18-8-5-16(6-9-18)7-10-20(25)24-13-11-23(12-14-24)15-17-3-1-2-4-19(17)22/h1-10H,11-15H2/b10-7+
InChIKeyUWFAKGRIJXHOQS-JXMROGBWSA-N
MW403.30 g/mol
LogP3.95
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330416) has the molecular formula C20H20BrFN2O and a molecular weight of 403.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330416
Molecular FormulaC20H20BrFN2O
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H20BrFN2O/c21-18-8-5-16(6-9-18)7-10-20(25)24-13-11-23(12-14-24)15-17-3-1-2-4-19(17)22/h1-10H,11-15H2/b10-7+
InChIKeyUWFAKGRIJXHOQS-JXMROGBWSA-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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Related Compounds

(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73169083
1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
1-[3-(4-Bromophenyl)acryloyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1001727
1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 44580902
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595
[4-(3-Bromo-benzoyl)-piperazin-1-yl]-(3-bromo-phenyl)-methanone
CID 237579
(4-Benzylpiperazin-1-yl)-[1-(4-bromobenzoyl)piperidin-4-yl]methanone
CID 1209997
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
CID 1923756
3-(4-Benzoylpiperazin-1-yl)-1-(4-bromophenyl)propan-1-one
CID 2117563
N~1~-[2-(4-Benzylpiperazino)-2-oxoethyl]-4-bromobenzamide
CID 2420336

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330416) is (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UWFAKGRIJXHOQS-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20BrFN2O/c21-18-8-5-16(6-9-18)7-10-20(25)24-13-11-23(12-14-24)15-17-3-1-2-4-19(17)22/h1-10H,11-15H2/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(2-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-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).