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

C14H16BrFN2O — CID 7964141

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(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/b5-2+
InChIKeyKXTXNMFIZVZDIZ-GORDUTHDSA-N
MW327.20 g/mol
LogP2.38
Rot. Bonds2

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

(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 7964141) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID7964141
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(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/b5-2+
InChIKeyKXTXNMFIZVZDIZ-GORDUTHDSA-N
XLogP2.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 7964141) is (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KXTXNMFIZVZDIZ-GORDUTHDSA-N. 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/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 327.20 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7964141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).