2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile

C14H10F2N2O4 — CID 11243751

IUPAC2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile
SMILESCC1(C)OC(=O)C(=C(C#N)Nc2ccc(F)cc2F)C(=O)O1
InChIInChI=1S/C14H10F2N2O4/c1-14(2)21-12(19)11(13(20)22-14)10(6-17)18-9-4-3-7(15)5-8(9)16/h3-5,18H,1-2H3
InChIKeyDOOFCMWSIKSIKA-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.99
Rot. Bonds2

About 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile

2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile (PubChem CID 11243751) has the molecular formula C14H10F2N2O4 and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile
PubChem CID11243751
Molecular FormulaC14H10F2N2O4
Molecular Weight308.24 g/mol
Exact Mass308.06
IUPAC Name2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile
SMILESCC1(C)OC(=O)C(=C(C#N)Nc2ccc(F)cc2F)C(=O)O1
InChIInChI=1S/C14H10F2N2O4/c1-14(2)21-12(19)11(13(20)22-14)10(6-17)18-9-4-3-7(15)5-8(9)16/h3-5,18H,1-2H3
InChIKeyDOOFCMWSIKSIKA-UHFFFAOYSA-N
XLogP1.99
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-bromo-2-fluoroanilino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126532251
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
CID 168540780
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-N-(2-cyanophenyl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057784
5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
CID 168539895
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile?
The IUPAC name of 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile (CID 11243751) is 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile.
What is the SMILES notation for 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile?
The canonical SMILES for 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile is CC1(C)OC(=O)C(=C(C#N)Nc2ccc(F)cc2F)C(=O)O1.
What is the InChIKey of 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile?
The InChIKey is DOOFCMWSIKSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O4/c1-14(2)21-12(19)11(13(20)22-14)10(6-17)18-9-4-3-7(15)5-8(9)16/h3-5,18H,1-2H3.
What are the key properties of 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile?
2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile has a molecular weight of 308.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile is sourced from PubChem (CID 11243751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).