3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C14H16ClFN2O — CID 3452121

IUPAC3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C14H16ClFN2O/c1-17-7-9-18(10-8-17)14(19)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3
InChIKeyJLZATMFYRAPOIJ-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.27
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 3452121) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID3452121
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C14H16ClFN2O/c1-17-7-9-18(10-8-17)14(19)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3
InChIKeyJLZATMFYRAPOIJ-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.27
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 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 3452121) is 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JLZATMFYRAPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-17-7-9-18(10-8-17)14(19)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 282.75 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3452121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).