5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile

C20H12ClF3N4O — CID 46224804

IUPAC5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F
InChIInChI=1S/C20H12ClF3N4O/c21-16-14(12(8-25)17(23)13(9-26)18(16)24)15(20-27-6-1-7-28-20)19(29)10-2-4-11(22)5-3-10/h2-5,27-28H,1,6-7H2
InChIKeyWJGNHGSBMWJQGL-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.64
Rot. Bonds3

About 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile

5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile (PubChem CID 46224804) has the molecular formula C20H12ClF3N4O and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile
PubChem CID46224804
Molecular FormulaC20H12ClF3N4O
Molecular Weight416.79 g/mol
Exact Mass416.07
IUPAC Name5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F
InChIInChI=1S/C20H12ClF3N4O/c21-16-14(12(8-25)17(23)13(9-26)18(16)24)15(20-27-6-1-7-28-20)19(29)10-2-4-11(22)5-3-10/h2-5,27-28H,1,6-7H2
InChIKeyWJGNHGSBMWJQGL-UHFFFAOYSA-N
XLogP3.64
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile (CID 46224804) is 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F.
What is the InChIKey of 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile?
The InChIKey is WJGNHGSBMWJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O/c21-16-14(12(8-25)17(23)13(9-26)18(16)24)15(20-27-6-1-7-28-20)19(29)10-2-4-11(22)5-3-10/h2-5,27-28H,1,6-7H2.
What are the key properties of 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile?
5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile has a molecular weight of 416.79 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,6-difluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 46224804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).