[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate

C19H11Cl2F3N2O3 — CID 2740966

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
SMILESNC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2F3N2O3/c20-12-5-1-10(2-6-12)15-9-14(16(28-15)19(22,23)24)18(27)29-26-17(25)11-3-7-13(21)8-4-11/h1-9H,(H2,25,26)
InChIKeyJDTKQDUEAOPONH-UHFFFAOYSA-N
MW443.21 g/mol
LogP5.75
Rot. Bonds4

About [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate

[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 2740966) has the molecular formula C19H11Cl2F3N2O3 and a molecular weight of 443.21 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
PubChem CID2740966
Molecular FormulaC19H11Cl2F3N2O3
Molecular Weight443.21 g/mol
Exact Mass442.01
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
SMILESNC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2F3N2O3/c20-12-5-1-10(2-6-12)15-9-14(16(28-15)19(22,23)24)18(27)29-26-17(25)11-3-7-13(21)8-4-11/h1-9H,(H2,25,26)
InChIKeyJDTKQDUEAOPONH-UHFFFAOYSA-N
XLogP5.75
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (CID 2740966) is [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is NC(=NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is JDTKQDUEAOPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O3/c20-12-5-1-10(2-6-12)15-9-14(16(28-15)19(22,23)24)18(27)29-26-17(25)11-3-7-13(21)8-4-11/h1-9H,(H2,25,26).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 443.21 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 2740966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).