ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate

C19H19F3N2O2 — CID 176547425

IUPACethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate
SMILESC=C=C/C=C\c1c(C)cccc1/N=C(C(=C\N)/C(=O)OCC)\C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c1-4-6-7-10-14-13(3)9-8-11-16(14)24-17(19(20,21)22)15(12-23)18(25)26-5-2/h6-12H,1,5,23H2,2-3H3/b10-7-,15-12+,24-17-
InChIKeyRJSYSKJOIMRBNI-OJGMNZCCSA-N
MW364.37 g/mol
LogP4.39
Rot. Bonds6

About ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate (PubChem CID 176547425) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate
PubChem CID176547425
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate
SMILESC=C=C/C=C\c1c(C)cccc1/N=C(C(=C\N)/C(=O)OCC)\C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c1-4-6-7-10-14-13(3)9-8-11-16(14)24-17(19(20,21)22)15(12-23)18(25)26-5-2/h6-12H,1,5,23H2,2-3H3/b10-7-,15-12+,24-17-
InChIKeyRJSYSKJOIMRBNI-OJGMNZCCSA-N
XLogP4.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate?
The IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate (CID 176547425) is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate?
The canonical SMILES for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate is C=C=C/C=C\c1c(C)cccc1/N=C(C(=C\N)/C(=O)OCC)\C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate?
The InChIKey is RJSYSKJOIMRBNI-OJGMNZCCSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-4-6-7-10-14-13(3)9-8-11-16(14)24-17(19(20,21)22)15(12-23)18(25)26-5-2/h6-12H,1,5,23H2,2-3H3/b10-7-,15-12+,24-17-.
What are the key properties of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate?
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate has a molecular weight of 364.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate is sourced from PubChem (CID 176547425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).