5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13FINO4 — CID 168539198

IUPAC5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1I
InChIInChI=1S/C14H13FINO4/c1-7-9(15)4-5-10(11(7)16)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyDJKUWHZZWLMDQH-UHFFFAOYSA-N
MW405.16 g/mol
LogP2.87
Rot. Bonds2

About 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539198) has the molecular formula C14H13FINO4 and a molecular weight of 405.16 g/mol. Its IUPAC name is 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539198
Molecular FormulaC14H13FINO4
Molecular Weight405.16 g/mol
Exact Mass404.99
IUPAC Name5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1I
InChIInChI=1S/C14H13FINO4/c1-7-9(15)4-5-10(11(7)16)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyDJKUWHZZWLMDQH-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319
N-(4-fluoro-2-iodo-3-methylphenyl)formamide
CID 168653017
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539943
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539198) is 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1I.
What is the InChIKey of 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DJKUWHZZWLMDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINO4/c1-7-9(15)4-5-10(11(7)16)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3.
What are the key properties of 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 405.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).