2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde

C14H11F2NO5 — CID 168540540

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde
SMILESCC1(C)OC(=O)C(=CNc2c(C=O)ccc(F)c2F)C(=O)O1
InChIInChI=1S/C14H11F2NO5/c1-14(2)21-12(19)8(13(20)22-14)5-17-11-7(6-18)3-4-9(15)10(11)16/h3-6,17H,1-2H3
InChIKeyVDJDXGIGFIWXFM-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.91
Rot. Bonds3

About 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde (PubChem CID 168540540) has the molecular formula C14H11F2NO5 and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde
PubChem CID168540540
Molecular FormulaC14H11F2NO5
Molecular Weight311.24 g/mol
Exact Mass311.06
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde
SMILESCC1(C)OC(=O)C(=CNc2c(C=O)ccc(F)c2F)C(=O)O1
InChIInChI=1S/C14H11F2NO5/c1-14(2)21-12(19)8(13(20)22-14)5-17-11-7(6-18)3-4-9(15)10(11)16/h3-6,17H,1-2H3
InChIKeyVDJDXGIGFIWXFM-UHFFFAOYSA-N
XLogP1.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde with MolForge

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Related Compounds

5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537935
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2,6-difluoro-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540148
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540216
5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539851
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde (CID 168540540) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde is CC1(C)OC(=O)C(=CNc2c(C=O)ccc(F)c2F)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde?
The InChIKey is VDJDXGIGFIWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO5/c1-14(2)21-12(19)8(13(20)22-14)5-17-11-7(6-18)3-4-9(15)10(11)16/h3-6,17H,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde has a molecular weight of 311.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde is sourced from PubChem (CID 168540540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).