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

C20H18BrF3N2O — CID 1001727

IUPAC(E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18BrF3N2O/c21-17-7-4-15(5-8-17)6-9-19(27)26-12-10-25(11-13-26)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2/b9-6+
InChIKeyHTDXRQRXFZCXBL-RMKNXTFCSA-N
MW439.28 g/mol
LogP4.83
Rot. Bonds3

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

(E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 1001727) has the molecular formula C20H18BrF3N2O and a molecular weight of 439.28 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID1001727
Molecular FormulaC20H18BrF3N2O
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18BrF3N2O/c21-17-7-4-15(5-8-17)6-9-19(27)26-12-10-25(11-13-26)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2/b9-6+
InChIKeyHTDXRQRXFZCXBL-RMKNXTFCSA-N
XLogP4.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.83
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

N-(4-(4-(3-aminocarbonyl-phenyl)-piperazin-1-yl)-butyl)-4-bromo-benzamide
CID 16066765
(2Z)-1-[4-(4-fluorophenyl)piperazinyl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
1-[3-(4-Methylphenyl)acryloyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1001669
1-[(4-Bromophenyl)acetyl]-4-phenylpiperazine
CID 1212243
1-[(4-Bromophenyl)acetyl]-4-(4-fluorophenyl)piperazine
CID 1212246
4-bromo-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 44310792
N-(1-benzylpiperidin-4-yl)-N-(4-bromophenyl)acetamide
CID 44319008
N-[2-(4-benzylpiperidin-1-yl)propyl]-N-(4-bromophenyl)propanamide
CID 166628736
(Z)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 890500
1-(2-Bromobenzoyl)-4-phenylpiperazine
CID 749128
(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330398
(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330406

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 1001727) is (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HTDXRQRXFZCXBL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18BrF3N2O/c21-17-7-4-15(5-8-17)6-9-19(27)26-12-10-25(11-13-26)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 439.28 g/mol, XLogP of 4.83, 3 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-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).