[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate

C16H11Cl2F3N2O3 — CID 19292253

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
SMILESN/C(=N\OC(=O)c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c17-10-4-5-12(13(18)7-10)14(22)23-26-15(24)9-2-1-3-11(6-9)25-8-16(19,20)21/h1-7H,8H2,(H2,22,23)
InChIKeyXQLUXGRJMLLPTA-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.41
Rot. Bonds5

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 19292253) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
PubChem CID19292253
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
SMILESN/C(=N\OC(=O)c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c17-10-4-5-12(13(18)7-10)14(22)23-26-15(24)9-2-1-3-11(6-9)25-8-16(19,20)21/h1-7H,8H2,(H2,22,23)
InChIKeyXQLUXGRJMLLPTA-UHFFFAOYSA-N
XLogP4.41
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.41
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 [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate (CID 19292253) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate is N/C(=N\OC(=O)c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is XQLUXGRJMLLPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c17-10-4-5-12(13(18)7-10)14(22)23-26-15(24)9-2-1-3-11(6-9)25-8-16(19,20)21/h1-7H,8H2,(H2,22,23).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 407.18 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 19292253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).