3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C17H15ClF3NO4 — CID 1277462

IUPAC3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H15ClF3NO4/c18-12-5-4-10(17(19,20)21)8-13(12)22-9-11-14(23)25-16(26-15(11)24)6-2-1-3-7-16/h4-5,8-9,22H,1-3,6-7H2
InChIKeyRZFBZBIVYKMKAE-UHFFFAOYSA-N
MW389.76 g/mol
LogP4.41
Rot. Bonds2

About 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 1277462) has the molecular formula C17H15ClF3NO4 and a molecular weight of 389.76 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID1277462
Molecular FormulaC17H15ClF3NO4
Molecular Weight389.76 g/mol
Exact Mass389.06
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H15ClF3NO4/c18-12-5-4-10(17(19,20)21)8-13(12)22-9-11-14(23)25-16(26-15(11)24)6-2-1-3-7-16/h4-5,8-9,22H,1-3,6-7H2
InChIKeyRZFBZBIVYKMKAE-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 1277462) is 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is RZFBZBIVYKMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4/c18-12-5-4-10(17(19,20)21)8-13(12)22-9-11-14(23)25-16(26-15(11)24)6-2-1-3-7-16/h4-5,8-9,22H,1-3,6-7H2.
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 389.76 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 1277462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).