dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate

C17H15F6NO4 — CID 171618083

IUPACdimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate
SMILESC=CC(CC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H15F6NO4/c1-4-15(14(26)28-3,8-13(25)27-2)24-9-10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h4-7,9H,1,8H2,2-3H3/b24-9+
InChIKeyQCPQJQVIMWPKQD-PGGKNCGUSA-N
MW411.30 g/mol
LogP3.80
Rot. Bonds6

About dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate

dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate (PubChem CID 171618083) has the molecular formula C17H15F6NO4 and a molecular weight of 411.30 g/mol. Its IUPAC name is dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate
PubChem CID171618083
Molecular FormulaC17H15F6NO4
Molecular Weight411.30 g/mol
Exact Mass411.09
IUPAC Namedimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate
SMILESC=CC(CC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H15F6NO4/c1-4-15(14(26)28-3,8-13(25)27-2)24-9-10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h4-7,9H,1,8H2,2-3H3/b24-9+
InChIKeyQCPQJQVIMWPKQD-PGGKNCGUSA-N
XLogP3.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate?
The IUPAC name of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate (CID 171618083) is dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate.
What is the SMILES notation for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate?
The canonical SMILES for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate is C=CC(CC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate?
The InChIKey is QCPQJQVIMWPKQD-PGGKNCGUSA-N. The full InChI is InChI=1S/C17H15F6NO4/c1-4-15(14(26)28-3,8-13(25)27-2)24-9-10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h4-7,9H,1,8H2,2-3H3/b24-9+.
What are the key properties of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate?
dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate has a molecular weight of 411.30 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate is sourced from PubChem (CID 171618083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).