N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C16H14F3N3O3 — CID 2694097

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)11-2-1-3-12(7-11)20-9-15(25)22-21-8-10-4-5-13(23)14(24)6-10/h1-8,20,23-24H,9H2,(H,22,25)
InChIKeyZECAALNHELPNHX-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.68
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 2694097) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID2694097
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)11-2-1-3-12(7-11)20-9-15(25)22-21-8-10-4-5-13(23)14(24)6-10/h1-8,20,23-24H,9H2,(H,22,25)
InChIKeyZECAALNHELPNHX-UHFFFAOYSA-N
XLogP2.68
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 2694097) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is ZECAALNHELPNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c17-16(18,19)11-2-1-3-12(7-11)20-9-15(25)22-21-8-10-4-5-13(23)14(24)6-10/h1-8,20,23-24H,9H2,(H,22,25).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 353.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 2694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).