amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate

C18H15F3N4O3 — CID 173309308

IUPACamino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate
SMILESNN/C=N/c1cc(C(=O)C=C(C(=O)ON)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)13-6-12(7-14(8-13)24-10-25-22)16(26)9-15(17(27)28-23)11-4-2-1-3-5-11/h1-10H,22-23H2,(H,24,25)
InChIKeyHIUWPAXXOAHSJD-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.51
Rot. Bonds6

About amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate

amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate (PubChem CID 173309308) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameamino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate
PubChem CID173309308
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Nameamino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate
SMILESNN/C=N/c1cc(C(=O)C=C(C(=O)ON)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)13-6-12(7-14(8-13)24-10-25-22)16(26)9-15(17(27)28-23)11-4-2-1-3-5-11/h1-10H,22-23H2,(H,24,25)
InChIKeyHIUWPAXXOAHSJD-UHFFFAOYSA-N
XLogP2.51
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate?
The IUPAC name of amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate (CID 173309308) is amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate.
What is the SMILES notation for amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate?
The canonical SMILES for amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate is NN/C=N/c1cc(C(=O)C=C(C(=O)ON)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate?
The InChIKey is HIUWPAXXOAHSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)13-6-12(7-14(8-13)24-10-25-22)16(26)9-15(17(27)28-23)11-4-2-1-3-5-11/h1-10H,22-23H2,(H,24,25).
What are the key properties of amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate?
amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate has a molecular weight of 392.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoate is sourced from PubChem (CID 173309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).