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

C20H18BrF3N2O — CID 4227514

IUPAC1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O/c21-17-6-4-15(5-7-17)19(27)8-9-25-10-12-26(13-11-25)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2
InChIKeyCIHFUCYTJBHFBA-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.99
Rot. Bonds4

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

1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 4227514) has the molecular formula C20H18BrF3N2O and a molecular weight of 439.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID4227514
Molecular FormulaC20H18BrF3N2O
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Name1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O/c21-17-6-4-15(5-7-17)19(27)8-9-25-10-12-26(13-11-25)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2
InChIKeyCIHFUCYTJBHFBA-UHFFFAOYSA-N
XLogP4.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one
CID 20840783
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
CID 6089642
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
CID 20930241

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 4227514) is 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CIHFUCYTJBHFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O/c21-17-6-4-15(5-7-17)19(27)8-9-25-10-12-26(13-11-25)18-3-1-2-16(14-18)20(22,23)24/h1-9,14H,10-13H2.
What are the key properties of 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 439.28 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4227514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).