2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid

C15H11F6NO4 — CID 175569106

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid
SMILESC=CC(CC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H11F6NO4/c1-2-13(12(25)26,6-11(23)24)22-7-8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-5,7H,1,6H2,(H,23,24)(H,25,26)/b22-7+
InChIKeyFHISCGWAIRCKIF-QPJQQBGISA-N
MW383.24 g/mol
LogP3.63
Rot. Bonds6

About 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid (PubChem CID 175569106) has the molecular formula C15H11F6NO4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid
PubChem CID175569106
Molecular FormulaC15H11F6NO4
Molecular Weight383.24 g/mol
Exact Mass383.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid
SMILESC=CC(CC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H11F6NO4/c1-2-13(12(25)26,6-11(23)24)22-7-8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-5,7H,1,6H2,(H,23,24)(H,25,26)/b22-7+
InChIKeyFHISCGWAIRCKIF-QPJQQBGISA-N
XLogP3.63
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid (CID 175569106) is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid is C=CC(CC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid?
The InChIKey is FHISCGWAIRCKIF-QPJQQBGISA-N. The full InChI is InChI=1S/C15H11F6NO4/c1-2-13(12(25)26,6-11(23)24)22-7-8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-5,7H,1,6H2,(H,23,24)(H,25,26)/b22-7+.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid has a molecular weight of 383.24 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid is sourced from PubChem (CID 175569106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).