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

C20H12F4N4O — CID 46224805

IUPAC4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F
InChIInChI=1S/C20H12F4N4O/c21-11-4-2-10(3-5-11)19(29)15(20-27-6-1-7-28-20)14-12(8-25)16(22)13(9-26)17(23)18(14)24/h2-5,27-28H,1,6-7H2
InChIKeyAULQPENVRYUWSH-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.12
Rot. Bonds3

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

4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 46224805) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
PubChem CID46224805
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F
InChIInChI=1S/C20H12F4N4O/c21-11-4-2-10(3-5-11)19(29)15(20-27-6-1-7-28-20)14-12(8-25)16(22)13(9-26)17(23)18(14)24/h2-5,27-28H,1,6-7H2
InChIKeyAULQPENVRYUWSH-UHFFFAOYSA-N
XLogP3.12
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.12
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 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile (CID 46224805) is 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F.
What is the InChIKey of 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
The InChIKey is AULQPENVRYUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-11-4-2-10(3-5-11)19(29)15(20-27-6-1-7-28-20)14-12(8-25)16(22)13(9-26)17(23)18(14)24/h2-5,27-28H,1,6-7H2.
What are the key properties of 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile?
4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 400.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 46224805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).