(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one

C15H18ClFN2O — CID 166494752

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one
SMILESCC1(C)CCCNN1C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN2O/c1-15(2)8-3-9-18-19(15)14(20)7-5-11-4-6-12(16)10-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3/b7-5+
InChIKeyCXXSWWNWKHMIFG-FNORWQNLSA-N
MW296.77 g/mol
LogP3.40
Rot. Bonds2

About (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one

(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one (PubChem CID 166494752) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one
PubChem CID166494752
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one
SMILESCC1(C)CCCNN1C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN2O/c1-15(2)8-3-9-18-19(15)14(20)7-5-11-4-6-12(16)10-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3/b7-5+
InChIKeyCXXSWWNWKHMIFG-FNORWQNLSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one (CID 166494752) is (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one is CC1(C)CCCNN1C(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one?
The InChIKey is CXXSWWNWKHMIFG-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-15(2)8-3-9-18-19(15)14(20)7-5-11-4-6-12(16)10-13(11)17/h4-7,10,18H,3,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one?
(E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one has a molecular weight of 296.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-1-(6,6-dimethyldiazinan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166494752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).