(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

C14H17BrFN2O+ — CID 7964140

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O/c1-17-6-8-18(9-7-17)14(19)5-2-11-10-12(15)3-4-13(11)16/h2-5,10H,6-9H2,1H3/p+1/b5-2+
InChIKeyKXTXNMFIZVZDIZ-GORDUTHDSA-O
MW328.21 g/mol
LogP0.96
Rot. Bonds2

About (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 7964140) has the molecular formula C14H17BrFN2O+ and a molecular weight of 328.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID7964140
Molecular FormulaC14H17BrFN2O+
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O/c1-17-6-8-18(9-7-17)14(19)5-2-11-10-12(15)3-4-13(11)16/h2-5,10H,6-9H2,1H3/p+1/b5-2+
InChIKeyKXTXNMFIZVZDIZ-GORDUTHDSA-O
XLogP0.96
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide
CID 688145
1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2402930
4-[3-(5-Bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 2450523
(E)-3-(3-bromophenyl)-N-(cyclohexylmethyl)prop-2-enamide
CID 2677304
4-(3-(4-Bromophenyl)acryloyl)piperazin-2-one
CID 2542241
1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2547210
(2E)-3-(4-bromophenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 898463
(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one
CID 73330409
(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73330410
1-Cinnamoylpiperazine
CID 5702792
(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide
CID 40648284
(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 6211966

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one (CID 7964140) is (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is C[NH+]1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is KXTXNMFIZVZDIZ-GORDUTHDSA-O. The full InChI is InChI=1S/C14H16BrFN2O/c1-17-6-8-18(9-7-17)14(19)5-2-11-10-12(15)3-4-13(11)16/h2-5,10H,6-9H2,1H3/p+1/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 328.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7964140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).