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

C21H22BrFN2O — CID 73330396

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)ccc1F
InChIInChI=1S/C21H22BrFN2O/c1-16-14-18(4-8-20(16)23)15-24-10-12-25(13-11-24)21(26)9-5-17-2-6-19(22)7-3-17/h2-9,14H,10-13,15H2,1H3/b9-5+
InChIKeyAVQGKZROIATJSS-WEVVVXLNSA-N
MW417.32 g/mol
LogP4.25
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330396) has the molecular formula C21H22BrFN2O and a molecular weight of 417.32 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330396
Molecular FormulaC21H22BrFN2O
Molecular Weight417.32 g/mol
Exact Mass416.09
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)ccc1F
InChIInChI=1S/C21H22BrFN2O/c1-16-14-18(4-8-20(16)23)15-24-10-12-25(13-11-24)21(26)9-5-17-2-6-19(22)7-3-17/h2-9,14H,10-13,15H2,1H3/b9-5+
InChIKeyAVQGKZROIATJSS-WEVVVXLNSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.25
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
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1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 73330413
2-[(4-bromophenyl)methyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2503963
1-Benzyl-4-[3-(4-fluorophenyl)acryloyl]piperazine
CID 874440
(4-Benzyl-piperazin-1-yl)-(4-bromo-phenyl)-methanone
CID 1098620
(4-Bromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323342
(E)-3-(4-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566276
(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399493
(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330397
(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330398

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330396) is (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)ccc1F.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AVQGKZROIATJSS-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H22BrFN2O/c1-16-14-18(4-8-20(16)23)15-24-10-12-25(13-11-24)21(26)9-5-17-2-6-19(22)7-3-17/h2-9,14H,10-13,15H2,1H3/b9-5+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 417.32 g/mol, XLogP of 4.25, 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-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).