(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one

C15H19ClFN2O+ — CID 2165789

IUPAC(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C\c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/p+1/b7-6-
InChIKeyWFODIYJKQCZWFD-SREVYHEPSA-O
MW297.78 g/mol
LogP1.24
Rot. Bonds3

About (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one

(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 2165789) has the molecular formula C15H19ClFN2O+ and a molecular weight of 297.78 g/mol. Its IUPAC name is (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID2165789
Molecular FormulaC15H19ClFN2O+
Molecular Weight297.78 g/mol
Exact Mass297.12
IUPAC Name(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C\c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/p+1/b7-6-
InChIKeyWFODIYJKQCZWFD-SREVYHEPSA-O
XLogP1.24
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one (CID 2165789) is (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one is CC[NH+]1CCN(C(=O)/C=C\c2c(F)cccc2Cl)CC1.
What is the InChIKey of (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is WFODIYJKQCZWFD-SREVYHEPSA-O. The full InChI is InChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/p+1/b7-6-.
What are the key properties of (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one?
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 297.78 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2165789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).