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

C15H12F3NO7 — CID 168536856

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC(F)(F)F)cc2C(=O)O)C(=O)O1
InChIInChI=1S/C15H12F3NO7/c1-14(2)25-12(22)9(13(23)26-14)6-19-10-4-3-7(24-15(16,17)18)5-8(10)11(20)21/h3-6,19H,1-2H3,(H,20,21)
InChIKeyFGFSDGLDQRCRCC-UHFFFAOYSA-N
MW375.26 g/mol
LogP2.42
Rot. Bonds4

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

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 168536856) has the molecular formula C15H12F3NO7 and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
PubChem CID168536856
Molecular FormulaC15H12F3NO7
Molecular Weight375.26 g/mol
Exact Mass375.06
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC(F)(F)F)cc2C(=O)O)C(=O)O1
InChIInChI=1S/C15H12F3NO7/c1-14(2)25-12(22)9(13(23)26-14)6-19-10-4-3-7(24-15(16,17)18)5-8(10)11(20)21/h3-6,19H,1-2H3,(H,20,21)
InChIKeyFGFSDGLDQRCRCC-UHFFFAOYSA-N
XLogP2.42
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

2,2-dimethyl-5-[[2-[4-(trifluoromethoxy)phenyl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539651
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540067
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid (CID 168536856) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid is CC1(C)OC(=O)C(=CNc2ccc(OC(F)(F)F)cc2C(=O)O)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is FGFSDGLDQRCRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO7/c1-14(2)25-12(22)9(13(23)26-14)6-19-10-4-3-7(24-15(16,17)18)5-8(10)11(20)21/h3-6,19H,1-2H3,(H,20,21).
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 375.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 168536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).