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

C21H20BrFN2O2 — CID 71896362

IUPAC3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20BrFN2O2/c22-19-4-2-1-3-17(19)7-10-20(26)24-11-13-25(14-12-24)21(27)15-16-5-8-18(23)9-6-16/h1-10H,11-15H2
InChIKeyQVRIBPQDSXRJML-UHFFFAOYSA-N
MW431.31 g/mol
LogP3.51
Rot. Bonds4

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

3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 71896362) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID71896362
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20BrFN2O2/c22-19-4-2-1-3-17(19)7-10-20(26)24-11-13-25(14-12-24)21(27)15-16-5-8-18(23)9-6-16/h1-10H,11-15H2
InChIKeyQVRIBPQDSXRJML-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.51
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-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55678963
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
N'-[2-(4-fluorophenyl)acetyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43005507
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 55657332
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one (CID 71896362) is 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1Br)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QVRIBPQDSXRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c22-19-4-2-1-3-17(19)7-10-20(26)24-11-13-25(14-12-24)21(27)15-16-5-8-18(23)9-6-16/h1-10H,11-15H2.
What are the key properties of 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 431.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71896362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).