2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione

C17H17F4NO5 — CID 168540067

IUPAC2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H17F4NO5/c1-9-6-10(25-8-17(20,21)15(18)19)4-5-12(9)22-7-11-13(23)26-16(2,3)27-14(11)24/h4-7,15,22H,8H2,1-3H3
InChIKeySHCRXGOMJRNARL-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.41
Rot. Bonds6

About 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168540067) has the molecular formula C17H17F4NO5 and a molecular weight of 391.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168540067
Molecular FormulaC17H17F4NO5
Molecular Weight391.32 g/mol
Exact Mass391.10
IUPAC Name2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H17F4NO5/c1-9-6-10(25-8-17(20,21)15(18)19)4-5-12(9)22-7-11-13(23)26-16(2,3)27-14(11)24/h4-7,15,22H,8H2,1-3H3
InChIKeySHCRXGOMJRNARL-UHFFFAOYSA-N
XLogP3.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168540067) is 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1cc(OCC(F)(F)C(F)F)ccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SHCRXGOMJRNARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO5/c1-9-6-10(25-8-17(20,21)15(18)19)4-5-12(9)22-7-11-13(23)26-16(2,3)27-14(11)24/h4-7,15,22H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 391.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).