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

C14H14FNO4 — CID 3792239

IUPAC5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(F)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14FNO4/c1-8-4-5-9(15)6-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3
InChIKeyOTPLIEXZSHSFEE-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.27
Rot. Bonds2

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

5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 3792239) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID3792239
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(F)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14FNO4/c1-8-4-5-9(15)6-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3
InChIKeyOTPLIEXZSHSFEE-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.27
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 576126
5-(4-Dimethylamino-benzylidene)-2,2-dimethyl-(1,3)dioxane-4,6-dione
CID 332919
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
Diethyl 2-(2-toluidinomethylene)malonate
CID 4221076
Ethyl 2-cyano-3-(5-fluoro-2-methylanilino)acrylate
CID 2728519
Diethyl 2-[(2,5-dimethylanilino)methylene]malonate
CID 2728229
5J-040
CID 2806377
1,3-Diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
CID 3833828
1,3-Diethyl 2-[[(2,3,4-trifluorophenyl)amino]methylene]propanedioate
CID 2298790
5-(((2-Fluorophenyl)amino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 660015
5-{[(2-Fluoro-5-methylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 757269
1,3-Diethyl 2-{[(2,3-dimethylphenyl)amino]methylidene}propanedioate
CID 2267597

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 3792239) is 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(F)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OTPLIEXZSHSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-8-4-5-9(15)6-11(8)16-7-10-12(17)19-14(2,3)20-13(10)18/h4-7,16H,1-3H3.
What are the key properties of 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 279.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3792239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).